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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/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/CICCIO-52c8f5ba/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CICCIO-52c8f5ba/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -152.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664363 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.285 local terms energy: -87.419472 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -165.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156753 (E_RNA) where: Base-Base interactions energy: -85.747 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.102 local terms energy: -79.308116 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -11.295 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -158.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.231231 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -59.067 Base-Backbone interact. energy: 1.116 local terms energy: -86.830365 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -139.542715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.542715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.542715 (E_RNA) where: Base-Base interactions energy: -58.510 where: short stacking energy: -55.061 Base-Backbone interact. energy: 0.159 local terms energy: -81.191963 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -200.462155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.462155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.462155 (E_RNA) where: Base-Base interactions energy: -117.211 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.684 local terms energy: -82.566579 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -11.232 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -125.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.258809 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -43.360 Base-Backbone interact. energy: 0.742 local terms energy: -77.589227 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -31.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -163.481651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.481651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.481651 (E_RNA) where: Base-Base interactions energy: -70.138 where: short stacking energy: -58.028 Base-Backbone interact. energy: -0.036 local terms energy: -93.307725 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -12.896 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -137.016249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.016249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.016249 (E_RNA) where: Base-Base interactions energy: -75.480 where: short stacking energy: -55.126 Base-Backbone interact. energy: -0.259 local terms energy: -61.277439 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -113.750169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.750169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.750169 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.129 local terms energy: -70.407779 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.238 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -128.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.411631 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.126 local terms energy: -81.416347 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -151.657554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.657554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.657554 (E_RNA) where: Base-Base interactions energy: -64.659 where: short stacking energy: -57.597 Base-Backbone interact. energy: -0.092 local terms energy: -86.906409 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -11.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -193.559185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.559185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.559185 (E_RNA) where: Base-Base interactions energy: -110.412 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.460 local terms energy: -82.687117 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -132.898202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.898202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.898202 (E_RNA) where: Base-Base interactions energy: -54.289 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.183 local terms energy: -78.426463 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -4.770 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: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.625729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.625729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.625729 (E_RNA) where: Base-Base interactions energy: -42.149 where: short stacking energy: -31.916 Base-Backbone interact. energy: 1.716 local terms energy: -82.192591 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511342 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -25.491 Base-Backbone interact. energy: 2.386 local terms energy: -76.499242 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -193.187140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.187140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187140 (E_RNA) where: Base-Base interactions energy: -114.621 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.236 local terms energy: -78.330452 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -11.954 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: 13 Temperature: 1.100000 Total energy: -143.953766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.953766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.953766 (E_RNA) where: Base-Base interactions energy: -56.400 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.200 local terms energy: -87.354470 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -200.725722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.725722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.725722 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -65.876 Base-Backbone interact. energy: 0.327 local terms energy: -84.742601 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -15.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -121.779029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.779029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.779029 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.670 local terms energy: -76.423065 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -121.811796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.811796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.811796 (E_RNA) where: Base-Base interactions energy: -42.159 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.181 local terms energy: -79.471772 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945429 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.049 Base-Backbone interact. energy: 3.008 local terms energy: -80.286105 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -203.640918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.640918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.640918 (E_RNA) where: Base-Base interactions energy: -118.201 where: short stacking energy: -55.671 Base-Backbone interact. energy: 1.203 local terms energy: -86.643011 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -234.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.579089 (E_RNA) where: Base-Base interactions energy: -147.280 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.677 local terms energy: -86.622540 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -139.015243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.015243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.015243 (E_RNA) where: Base-Base interactions energy: -48.628 where: short stacking energy: -36.019 Base-Backbone interact. energy: -0.463 local terms energy: -89.924055 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -17.868 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: 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -116.950307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950307 (E_RNA) where: Base-Base interactions energy: -45.172 where: short stacking energy: -35.253 Base-Backbone interact. energy: -0.762 local terms energy: -71.016473 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -114.130882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.130882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.130882 (E_RNA) where: Base-Base interactions energy: -38.784 where: short stacking energy: -35.051 Base-Backbone interact. energy: 0.044 local terms energy: -75.390924 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -16.064 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -0.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -113.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302667 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -38.801 Base-Backbone interact. energy: -0.149 local terms energy: -74.352958 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -333.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378722 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.142 local terms energy: -112.713556 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.401 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: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -252.731235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.731235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.731235 (E_RNA) where: Base-Base interactions energy: -152.951 where: short stacking energy: -83.684 Base-Backbone interact. energy: -0.104 local terms energy: -99.676835 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -19.783 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: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -221.633693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.633693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.633693 (E_RNA) where: Base-Base interactions energy: -132.036 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.259 local terms energy: -89.338271 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -15.021 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: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -148.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.445292 (E_RNA) where: Base-Base interactions energy: -55.448 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.287 local terms energy: -92.710963 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: -123.562684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.562684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.562684 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -47.876 Base-Backbone interact. energy: 1.319 local terms energy: -68.968135 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -124.595367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.595367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595367 (E_RNA) where: Base-Base interactions energy: -41.617 where: short stacking energy: -41.617 Base-Backbone interact. energy: 0.820 local terms energy: -83.797654 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -106.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581278 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -17.572 Base-Backbone interact. energy: -0.582 local terms energy: -64.337675 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -325.385020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385020 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.453 local terms energy: -106.700505 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.441 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -243.224010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.224010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.224010 (E_RNA) where: Base-Base interactions energy: -146.509 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.149 local terms energy: -96.565988 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -199.151490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.151490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.151490 (E_RNA) where: Base-Base interactions energy: -100.884 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.107 local terms energy: -98.161364 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -152.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.626227 (E_RNA) where: Base-Base interactions energy: -77.594 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.810 local terms energy: -74.222873 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -9.899 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -123.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.866272 (E_RNA) where: Base-Base interactions energy: -49.292 where: short stacking energy: -43.346 Base-Backbone interact. energy: -0.213 local terms energy: -74.361292 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -2.360 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: 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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -116.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.547420 (E_RNA) where: Base-Base interactions energy: -40.303 where: short stacking energy: -39.401 Base-Backbone interact. energy: 0.786 local terms energy: -77.029634 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -98.400143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.400143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.400143 (E_RNA) where: Base-Base interactions energy: -29.458 where: short stacking energy: -21.381 Base-Backbone interact. energy: -0.046 local terms energy: -68.895597 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -235.900908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.900908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.900908 (E_RNA) where: Base-Base interactions energy: -144.450 where: short stacking energy: -82.729 Base-Backbone interact. energy: 0.731 local terms energy: -92.182003 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -21.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -211.198266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.198266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.198266 (E_RNA) where: Base-Base interactions energy: -115.859 where: short stacking energy: -65.848 Base-Backbone interact. energy: -0.640 local terms energy: -94.698974 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -9.976 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -161.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.778377 (E_RNA) where: Base-Base interactions energy: -71.248 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.452 local terms energy: -90.077738 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -9.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -136.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.235675 (E_RNA) where: Base-Base interactions energy: -71.337 where: short stacking energy: -48.958 Base-Backbone interact. energy: -0.123 local terms energy: -64.775823 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -127.084491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.084491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.084491 (E_RNA) where: Base-Base interactions energy: -55.356 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.541 local terms energy: -71.187563 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699652 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.431 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -118.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.801616 (E_RNA) where: Base-Base interactions energy: -56.537 where: short stacking energy: -43.439 Base-Backbone interact. energy: -0.449 local terms energy: -61.815698 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -272.390140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.390140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.390140 (E_RNA) where: Base-Base interactions energy: -172.243 where: short stacking energy: -88.743 Base-Backbone interact. energy: 0.217 local terms energy: -100.364078 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -17.420 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: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -241.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.207180 (E_RNA) where: Base-Base interactions energy: -147.595 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.089 local terms energy: -93.522922 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -176.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.811321 (E_RNA) where: Base-Base interactions energy: -98.159 where: short stacking energy: -47.304 Base-Backbone interact. energy: 1.813 local terms energy: -80.465142 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -5.798 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -141.385164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.385164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.385164 (E_RNA) where: Base-Base interactions energy: -71.719 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.777 local terms energy: -68.889754 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -117.538589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538589 (E_RNA) where: Base-Base interactions energy: -45.827 where: short stacking energy: -36.468 Base-Backbone interact. energy: 0.883 local terms energy: -72.595399 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -6.883 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -159.519952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.519952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.519952 (E_RNA) where: Base-Base interactions energy: -78.438 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.232 local terms energy: -80.849404 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -6.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719614 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.126 local terms energy: -67.138436 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -280.005355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.005355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.005355 (E_RNA) where: Base-Base interactions energy: -179.179 where: short stacking energy: -83.086 Base-Backbone interact. energy: -1.541 local terms energy: -99.284778 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -242.242341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.242341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.242341 (E_RNA) where: Base-Base interactions energy: -153.308 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.786 local terms energy: -88.148084 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -12.633 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -147.528882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.528882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.528882 (E_RNA) where: Base-Base interactions energy: -53.806 where: short stacking energy: -52.666 Base-Backbone interact. energy: -0.027 local terms energy: -93.695251 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -17.797 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: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -180.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.844188 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -59.909 Base-Backbone interact. energy: -0.350 local terms energy: -74.900451 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -8.383 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -124.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.395037 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -26.980 Base-Backbone interact. energy: -0.034 local terms energy: -75.938351 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -1.022 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: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -115.356059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356059 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.172 local terms energy: -73.407432 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -2.708 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: 19 Temperature: 1.350000 Total energy: -105.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310671 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.465 Base-Backbone interact. energy: 0.800 local terms energy: -66.226918 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -292.622885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.622885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.622885 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.126 local terms energy: -102.129273 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -254.331718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.331718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.331718 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.577 local terms energy: -91.519586 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -136.425924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.425924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.425924 (E_RNA) where: Base-Base interactions energy: -53.093 where: short stacking energy: -41.201 Base-Backbone interact. energy: -0.075 local terms energy: -83.258341 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -11.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -191.914135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.914135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.914135 (E_RNA) where: Base-Base interactions energy: -106.934 where: short stacking energy: -52.806 Base-Backbone interact. energy: -0.340 local terms energy: -84.639605 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -119.262402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.262402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.262402 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.125 local terms energy: -78.317959 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -9.716 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -111.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.968266 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.214 local terms energy: -73.014866 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -108.518926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.518926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.518926 (E_RNA) where: Base-Base interactions energy: -44.171 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.300 local terms energy: -64.048240 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -401.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286863 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.242 local terms energy: -122.306931 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871641 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.124 local terms energy: -110.983933 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -336.044178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.044178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.044178 (E_RNA) where: Base-Base interactions energy: -215.535 where: short stacking energy: -101.046 Base-Backbone interact. energy: 0.013 local terms energy: -120.521722 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -31.068 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -218.149381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.149381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.149381 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -62.398 Base-Backbone interact. energy: -1.077 local terms energy: -81.084347 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -197.219021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.219021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.219021 (E_RNA) where: Base-Base interactions energy: -116.792 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.030 local terms energy: -80.397287 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -118.631294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.631294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.631294 (E_RNA) where: Base-Base interactions energy: -39.678 where: short stacking energy: -31.893 Base-Backbone interact. energy: 0.375 local terms energy: -79.327707 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -123.069124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.069124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.069124 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -38.852 Base-Backbone interact. energy: -0.247 local terms energy: -81.777008 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -117.089888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.089888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.089888 (E_RNA) where: Base-Base interactions energy: -43.612 where: short stacking energy: -38.171 Base-Backbone interact. energy: -1.303 local terms energy: -72.174755 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -0.792 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: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -106.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.803210 (E_RNA) where: Base-Base interactions energy: -42.277 where: short stacking energy: -42.277 Base-Backbone interact. energy: 0.080 local terms energy: -64.606478 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: 1.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -391.905345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.905345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.905345 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -119.251 Base-Backbone interact. energy: -0.004 local terms energy: -126.792382 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -384.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.634733 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -113.302 Base-Backbone interact. energy: -0.798 local terms energy: -126.816972 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -33.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -339.482347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.482347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.482347 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -96.055 Base-Backbone interact. energy: -1.724 local terms energy: -108.223223 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -339.094963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.094963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.094963 (E_RNA) where: Base-Base interactions energy: -223.674 where: short stacking energy: -95.970 Base-Backbone interact. energy: -0.289 local terms energy: -115.131761 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.184 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -254.261249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.261249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.261249 (E_RNA) where: Base-Base interactions energy: -162.883 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.030 local terms energy: -91.349201 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -206.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.771548 (E_RNA) where: Base-Base interactions energy: -114.175 where: short stacking energy: -66.729 Base-Backbone interact. energy: -0.475 local terms energy: -92.121558 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -14.472 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -143.213974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213974 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.140 local terms energy: -76.953142 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: 0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -130.398138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.398138 (E_RNA) where: Base-Base interactions energy: -56.777 where: short stacking energy: -48.890 Base-Backbone interact. energy: -0.214 local terms energy: -73.407868 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -8.509 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: 22 Temperature: 1.300000 Total energy: -126.501012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.501012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.501012 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.427 local terms energy: -56.835009 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -109.092567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.092567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.092567 (E_RNA) where: Base-Base interactions energy: -40.425 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.243 local terms energy: -68.423952 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -6.535 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958540 (E_RNA) where: Base-Base interactions energy: -262.044 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.405 local terms energy: -132.319043 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -376.500203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.500203 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -117.487 Base-Backbone interact. energy: -0.646 local terms energy: -122.307872 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -322.661057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661057 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.869 local terms energy: -107.867576 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -331.464466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.464466 (E_RNA) where: Base-Base interactions energy: -232.071 where: short stacking energy: -93.717 Base-Backbone interact. energy: -0.033 local terms energy: -99.360371 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -263.370656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.370656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.370656 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -70.275 Base-Backbone interact. energy: -0.493 local terms energy: -104.236132 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -23.767 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -170.010989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.010989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.010989 (E_RNA) where: Base-Base interactions energy: -92.378 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.641 local terms energy: -76.992114 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -123.362182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.362182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.362182 (E_RNA) where: Base-Base interactions energy: -39.937 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.032 local terms energy: -83.392554 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -170.197355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.197355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.197355 (E_RNA) where: Base-Base interactions energy: -83.940 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.696 local terms energy: -85.560940 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -119.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.895262 (E_RNA) where: Base-Base interactions energy: -49.550 where: short stacking energy: -28.134 Base-Backbone interact. energy: 0.014 local terms energy: -70.359841 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -114.435107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.435107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.435107 (E_RNA) where: Base-Base interactions energy: -41.080 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.748 local terms energy: -72.607623 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -396.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.908455 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.026 local terms energy: -128.823250 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -388.629833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629833 (E_RNA) where: Base-Base interactions energy: -264.855 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.001 local terms energy: -123.773485 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -20.270 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -335.432844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.432844 (E_RNA) where: Base-Base interactions energy: -224.858 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.680 local terms energy: -109.894880 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -299.385922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.385922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.385922 (E_RNA) where: Base-Base interactions energy: -203.108 where: short stacking energy: -88.046 Base-Backbone interact. energy: -1.963 local terms energy: -94.315485 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -15.414 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -247.943322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.943322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.943322 (E_RNA) where: Base-Base interactions energy: -153.989 where: short stacking energy: -67.265 Base-Backbone interact. energy: -0.915 local terms energy: -93.039679 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -16.927 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: 24 Temperature: 1.150000 Total energy: -150.811546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.811546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.811546 (E_RNA) where: Base-Base interactions energy: -67.025 where: short stacking energy: -40.516 Base-Backbone interact. energy: -0.247 local terms energy: -83.540018 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -9.006 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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -119.858667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.858667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.858667 (E_RNA) where: Base-Base interactions energy: -58.587 where: short stacking energy: -37.316 Base-Backbone interact. energy: -0.594 local terms energy: -60.677304 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 3.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -140.902103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.902103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.902103 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -43.432 Base-Backbone interact. energy: -0.367 local terms energy: -72.677212 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -5.360 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -120.541134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.541134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.541134 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.079 local terms energy: -72.185965 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -108.946819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.946819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.946819 (E_RNA) where: Base-Base interactions energy: -53.191 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.554 local terms energy: -55.201865 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: 4.365 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -396.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.895336 (E_RNA) where: Base-Base interactions energy: -269.764 where: short stacking energy: -125.932 Base-Backbone interact. energy: -0.093 local terms energy: -127.037994 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.470673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.470673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.470673 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -117.063 Base-Backbone interact. energy: -0.149 local terms energy: -123.377177 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -347.612236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.612236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.612236 (E_RNA) where: Base-Base interactions energy: -233.711 where: short stacking energy: -103.995 Base-Backbone interact. energy: -0.015 local terms energy: -113.885930 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.813 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -255.557749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.557749 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -68.057 Base-Backbone interact. energy: -1.270 local terms energy: -97.550509 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -296.314924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.314924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.314924 (E_RNA) where: Base-Base interactions energy: -196.849 where: short stacking energy: -81.983 Base-Backbone interact. energy: 0.384 local terms energy: -99.850377 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -20.298 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: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -131.686129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.686129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.686129 (E_RNA) where: Base-Base interactions energy: -58.864 where: short stacking energy: -56.204 Base-Backbone interact. energy: -1.070 local terms energy: -71.751991 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -128.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.267762 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -43.165 Base-Backbone interact. energy: -0.456 local terms energy: -80.352249 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -9.227 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: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -115.736507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.736507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.736507 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -35.016 Base-Backbone interact. energy: -0.446 local terms energy: -73.088922 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -6.496 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -107.786267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.786267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.786267 (E_RNA) where: Base-Base interactions energy: -37.513 where: short stacking energy: -30.884 Base-Backbone interact. energy: -0.699 local terms energy: -69.573706 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -1.318 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: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.152224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.152224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.152224 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.212 local terms energy: -83.438544 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -395.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449189 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -123.278 Base-Backbone interact. energy: -0.029 local terms energy: -130.166749 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -380.227599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.227599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.227599 (E_RNA) where: Base-Base interactions energy: -255.187 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.399 local terms energy: -124.641429 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -354.914992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.914992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.914992 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.094 local terms energy: -117.377002 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -251.736759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.736759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.736759 (E_RNA) where: Base-Base interactions energy: -156.643 where: short stacking energy: -68.586 Base-Backbone interact. energy: -0.783 local terms energy: -94.311322 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -287.754903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.754903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.754903 (E_RNA) where: Base-Base interactions energy: -195.535 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.338 local terms energy: -91.882244 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -143.971337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.971337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.971337 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -45.292 Base-Backbone interact. energy: 0.327 local terms energy: -78.010344 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -130.349735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.349735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.349735 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -43.006 Base-Backbone interact. energy: 0.532 local terms energy: -87.688494 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -156.935608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.935608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.935608 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.269 local terms energy: -68.332351 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -118.252307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.252307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.252307 (E_RNA) where: Base-Base interactions energy: -53.085 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.217 local terms energy: -65.384411 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -106.740185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.740185 (E_RNA) where: Base-Base interactions energy: -30.029 where: short stacking energy: -30.029 Base-Backbone interact. energy: 0.770 local terms energy: -77.481037 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -396.159537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.159537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.159537 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.292 local terms energy: -127.885325 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -379.973778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.973778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.973778 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.896 local terms energy: -119.519679 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.420 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: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -334.110986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.110986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.110986 (E_RNA) where: Base-Base interactions energy: -218.428 where: short stacking energy: -99.616 Base-Backbone interact. energy: -0.607 local terms energy: -115.075480 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -312.371856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.371856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.371856 (E_RNA) where: Base-Base interactions energy: -208.014 where: short stacking energy: -84.720 Base-Backbone interact. energy: -0.990 local terms energy: -103.368295 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -23.028 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -283.084901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.084901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.084901 (E_RNA) where: Base-Base interactions energy: -193.034 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.356 local terms energy: -89.694152 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -11.423 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -148.836915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.836915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.836915 (E_RNA) where: Base-Base interactions energy: -76.657 where: short stacking energy: -48.533 Base-Backbone interact. energy: -1.418 local terms energy: -70.762023 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -131.889650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.889650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.889650 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.318 local terms energy: -78.155105 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -183.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.011531 (E_RNA) where: Base-Base interactions energy: -111.634 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.262 local terms energy: -71.115652 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -111.787300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.787300 (E_RNA) where: Base-Base interactions energy: -47.093 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.237 local terms energy: -64.457336 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -121.842907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.842907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.842907 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -41.399 Base-Backbone interact. energy: 0.720 local terms energy: -76.853832 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -10.621 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -14.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -383.840404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.840404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.840404 (E_RNA) where: Base-Base interactions energy: -257.531 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.002 local terms energy: -126.307432 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -388.147325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.147325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.147325 (E_RNA) where: Base-Base interactions energy: -265.462 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.000 local terms energy: -122.685333 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -341.609530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.609530 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -92.656 Base-Backbone interact. energy: -0.039 local terms energy: -102.016673 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -315.376734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.376734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.376734 (E_RNA) where: Base-Base interactions energy: -205.421 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.744 local terms energy: -109.211302 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -316.544988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.544988 (E_RNA) where: Base-Base interactions energy: -215.344 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.150 local terms energy: -101.051094 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -147.002668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.002668 (E_RNA) where: Base-Base interactions energy: -61.796 where: short stacking energy: -37.472 Base-Backbone interact. energy: -1.365 local terms energy: -83.841713 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.040 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -197.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.442367 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -53.117 Base-Backbone interact. energy: -0.445 local terms energy: -88.753487 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -111.474682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.474682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.474682 (E_RNA) where: Base-Base interactions energy: -40.892 where: short stacking energy: -33.692 Base-Backbone interact. energy: 1.277 local terms energy: -71.860491 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -120.440732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.440732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.440732 (E_RNA) where: Base-Base interactions energy: -48.405 where: short stacking energy: -32.799 Base-Backbone interact. energy: -0.385 local terms energy: -71.650733 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -0.418 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: 28 Temperature: 1.350000 Total energy: -113.027740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027740 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.357 local terms energy: -71.200557 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: 4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -395.494703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494703 (E_RNA) where: Base-Base interactions energy: -265.696 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.605 local terms energy: -129.193510 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -398.206390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206390 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.803 local terms energy: -131.586413 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -346.750704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.750704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.750704 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.069 local terms energy: -117.767424 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -293.258571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.258571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.258571 (E_RNA) where: Base-Base interactions energy: -187.796 where: short stacking energy: -97.666 Base-Backbone interact. energy: -0.305 local terms energy: -105.156953 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -22.727 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: 29 Temperature: 1.100000 Total energy: -298.172221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.172221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.172221 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.778 local terms energy: -105.758179 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -20.169 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -193.910243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.910243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.910243 (E_RNA) where: Base-Base interactions energy: -105.986 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.304 local terms energy: -87.620730 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -137.671876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.671876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.671876 (E_RNA) where: Base-Base interactions energy: -54.206 where: short stacking energy: -47.419 Base-Backbone interact. energy: -0.213 local terms energy: -83.252927 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -5.239 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: 29 Temperature: 1.250000 Total energy: -155.095155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.095155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.095155 (E_RNA) where: Base-Base interactions energy: -83.908 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.773 local terms energy: -70.414364 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: 1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -111.365101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365101 (E_RNA) where: Base-Base interactions energy: -51.778 where: short stacking energy: -34.550 Base-Backbone interact. energy: 2.238 local terms energy: -61.824622 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -106.647341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.647341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.647341 (E_RNA) where: Base-Base interactions energy: -45.875 where: short stacking energy: -41.403 Base-Backbone interact. energy: 0.584 local terms energy: -61.356293 where: bonds (distance) C4'-P energy: -7.111 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -387.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.035364 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.071 local terms energy: -127.251413 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -374.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.911145 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.600 local terms energy: -121.348009 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -348.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.697787 (E_RNA) where: Base-Base interactions energy: -230.773 where: short stacking energy: -95.253 Base-Backbone interact. energy: 0.658 local terms energy: -118.582218 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -303.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.010027 (E_RNA) where: Base-Base interactions energy: -191.699 where: short stacking energy: -83.244 Base-Backbone interact. energy: 0.006 local terms energy: -111.316853 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -286.095121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.095121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.095121 (E_RNA) where: Base-Base interactions energy: -191.227 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.328 local terms energy: -94.540057 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -171.912161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.912161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.912161 (E_RNA) where: Base-Base interactions energy: -95.817 where: short stacking energy: -50.557 Base-Backbone interact. energy: -0.273 local terms energy: -75.821684 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -221.155012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.155012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.155012 (E_RNA) where: Base-Base interactions energy: -141.601 where: short stacking energy: -60.367 Base-Backbone interact. energy: 0.722 local terms energy: -80.276102 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -10.832 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: 30 Temperature: 1.250000 Total energy: -122.034378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.034378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.034378 (E_RNA) where: Base-Base interactions energy: -47.177 where: short stacking energy: -47.277 Base-Backbone interact. energy: 1.052 local terms energy: -75.909428 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -7.619 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: 30 Temperature: 1.300000 Total energy: -137.987595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.987595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.987595 (E_RNA) where: Base-Base interactions energy: -65.764 where: short stacking energy: -42.858 Base-Backbone interact. energy: 0.166 local terms energy: -72.388749 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: 3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -101.151049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151049 (E_RNA) where: Base-Base interactions energy: -32.362 where: short stacking energy: -18.967 Base-Backbone interact. energy: -0.194 local terms energy: -68.595267 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -385.030377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.030377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.030377 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.002 local terms energy: -128.243783 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.634 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -387.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865074 (E_RNA) where: Base-Base interactions energy: -256.705 where: short stacking energy: -110.821 Base-Backbone interact. energy: -2.737 local terms energy: -128.422732 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -336.437921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.437921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.437921 (E_RNA) where: Base-Base interactions energy: -223.237 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.354 local terms energy: -111.847843 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.136 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -316.054048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.054048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.054048 (E_RNA) where: Base-Base interactions energy: -227.248 where: short stacking energy: -99.116 Base-Backbone interact. energy: 1.307 local terms energy: -90.112210 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -296.108807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.108807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.108807 (E_RNA) where: Base-Base interactions energy: -193.306 where: short stacking energy: -89.251 Base-Backbone interact. energy: -1.395 local terms energy: -101.408531 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -25.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -287.952862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952862 (E_RNA) where: Base-Base interactions energy: -198.977 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.195 local terms energy: -88.780478 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -204.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.295769 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -43.202 Base-Backbone interact. energy: -0.328 local terms energy: -83.474024 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -142.626047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.626047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.626047 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -47.121 Base-Backbone interact. energy: -0.458 local terms energy: -85.563105 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -117.495363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.495363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.495363 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -35.345 Base-Backbone interact. energy: -1.000 local terms energy: -72.639680 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.774 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -112.750544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.750544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.750544 (E_RNA) where: Base-Base interactions energy: -32.843 where: short stacking energy: -32.843 Base-Backbone interact. energy: 0.221 local terms energy: -80.129009 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -12.522 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -397.808541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.808541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.808541 (E_RNA) where: Base-Base interactions energy: -271.101 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.006 local terms energy: -126.702314 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -383.269617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269617 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.218 local terms energy: -122.301441 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -349.577226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.577226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.577226 (E_RNA) where: Base-Base interactions energy: -237.497 where: short stacking energy: -97.650 Base-Backbone interact. energy: -0.003 local terms energy: -112.076620 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -27.770 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: 32 Temperature: 1.050000 Total energy: -317.194968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194968 (E_RNA) where: Base-Base interactions energy: -222.951 where: short stacking energy: -98.736 Base-Backbone interact. energy: 0.095 local terms energy: -94.338837 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -340.806964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.806964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.806964 (E_RNA) where: Base-Base interactions energy: -229.074 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.446 local terms energy: -111.286992 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -298.819210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.819210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.819210 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -90.676 Base-Backbone interact. energy: -0.857 local terms energy: -89.721653 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -23.362 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -120.288814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.288814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.288814 (E_RNA) where: Base-Base interactions energy: -47.235 where: short stacking energy: -33.790 Base-Backbone interact. energy: -0.388 local terms energy: -72.665480 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -16.739 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -162.178245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.178245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.178245 (E_RNA) where: Base-Base interactions energy: -81.320 where: short stacking energy: -40.888 Base-Backbone interact. energy: -0.128 local terms energy: -80.730593 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -12.233 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: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -110.905148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.905148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.905148 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.825 local terms energy: -64.474477 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -7.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -108.774562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.774562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774562 (E_RNA) where: Base-Base interactions energy: -45.776 where: short stacking energy: -39.282 Base-Backbone interact. energy: 0.067 local terms energy: -63.066436 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -398.873250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.873250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873250 (E_RNA) where: Base-Base interactions energy: -272.284 where: short stacking energy: -118.985 Base-Backbone interact. energy: -0.045 local terms energy: -126.544725 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -392.714423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.714423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.714423 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -116.242 Base-Backbone interact. energy: -0.287 local terms energy: -129.006206 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -346.342043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.342043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342043 (E_RNA) where: Base-Base interactions energy: -228.530 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.639 local terms energy: -117.172951 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -32.282 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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -372.354029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.354029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.354029 (E_RNA) where: Base-Base interactions energy: -252.099 where: short stacking energy: -116.063 Base-Backbone interact. energy: -1.844 local terms energy: -118.410481 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -14.079 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -317.290795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.290795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.290795 (E_RNA) where: Base-Base interactions energy: -215.332 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.326 local terms energy: -101.632938 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -20.334 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -307.950460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.950460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.950460 (E_RNA) where: Base-Base interactions energy: -200.337 where: short stacking energy: -74.260 Base-Backbone interact. energy: -0.689 local terms energy: -106.924624 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -136.704426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.704426 (E_RNA) where: Base-Base interactions energy: -53.996 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.980 local terms energy: -81.727956 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -144.168428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.168428 (E_RNA) where: Base-Base interactions energy: -68.824 where: short stacking energy: -33.529 Base-Backbone interact. energy: -0.752 local terms energy: -74.592338 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -15.266 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -112.936465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.936465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.936465 (E_RNA) where: Base-Base interactions energy: -41.111 where: short stacking energy: -37.047 Base-Backbone interact. energy: -0.186 local terms energy: -71.639934 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -1.643 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: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -103.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.271679 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -32.597 Base-Backbone interact. energy: -0.086 local terms energy: -61.305251 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -399.340626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.340626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.340626 (E_RNA) where: Base-Base interactions energy: -270.055 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.084 local terms energy: -129.201345 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -391.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015126 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.675 local terms energy: -125.623124 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -375.004506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.004506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.004506 (E_RNA) where: Base-Base interactions energy: -254.885 where: short stacking energy: -114.672 Base-Backbone interact. energy: -1.030 local terms energy: -119.090200 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -348.261298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.261298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.261298 (E_RNA) where: Base-Base interactions energy: -232.616 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.377 local terms energy: -115.268467 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -300.094414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.094414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.094414 (E_RNA) where: Base-Base interactions energy: -205.354 where: short stacking energy: -76.063 Base-Backbone interact. energy: -0.162 local terms energy: -94.578315 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -293.293524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.293524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.293524 (E_RNA) where: Base-Base interactions energy: -199.663 where: short stacking energy: -81.640 Base-Backbone interact. energy: -0.791 local terms energy: -92.839268 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -18.495 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -125.304652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.304652 (E_RNA) where: Base-Base interactions energy: -44.576 where: short stacking energy: -44.576 Base-Backbone interact. energy: 0.879 local terms energy: -81.607910 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -3.072 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -124.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.454735 (E_RNA) where: Base-Base interactions energy: -38.294 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.191 local terms energy: -85.969581 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -111.949184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.949184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.949184 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -34.675 Base-Backbone interact. energy: -1.128 local terms energy: -75.467850 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -13.927 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -123.945347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.945347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.945347 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -38.391 Base-Backbone interact. energy: 0.437 local terms energy: -85.990963 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -394.087816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.087816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.087816 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -112.239 Base-Backbone interact. energy: -2.340 local terms energy: -131.560178 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -381.192326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.192326 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.329 local terms energy: -123.884828 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -17.392 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -385.118120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.118120 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -122.268 Base-Backbone interact. energy: -0.750 local terms energy: -127.195022 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -327.172541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.172541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.172541 (E_RNA) where: Base-Base interactions energy: -203.681 where: short stacking energy: -98.773 Base-Backbone interact. energy: -0.001 local terms energy: -123.489835 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -290.122199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.122199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.122199 (E_RNA) where: Base-Base interactions energy: -193.920 where: short stacking energy: -84.338 Base-Backbone interact. energy: -0.094 local terms energy: -96.108290 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -273.549204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.549204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.549204 (E_RNA) where: Base-Base interactions energy: -174.288 where: short stacking energy: -85.330 Base-Backbone interact. energy: -1.196 local terms energy: -98.065887 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -139.823628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.823628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.823628 (E_RNA) where: Base-Base interactions energy: -57.774 where: short stacking energy: -38.986 Base-Backbone interact. energy: -0.548 local terms energy: -81.501404 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -12.219 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -112.044364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044364 (E_RNA) where: Base-Base interactions energy: -42.355 where: short stacking energy: -33.772 Base-Backbone interact. energy: -1.128 local terms energy: -68.560624 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -107.569670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.569670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.569670 (E_RNA) where: Base-Base interactions energy: -39.372 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.061 local terms energy: -68.137094 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: 2.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -101.068789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.068789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.068789 (E_RNA) where: Base-Base interactions energy: -33.844 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.324 local terms energy: -66.900475 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: 0.403 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -394.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991748 (E_RNA) where: Base-Base interactions energy: -268.050 where: short stacking energy: -126.486 Base-Backbone interact. energy: -0.005 local terms energy: -126.937234 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -387.532357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532357 (E_RNA) where: Base-Base interactions energy: -267.924 where: short stacking energy: -125.539 Base-Backbone interact. energy: -0.304 local terms energy: -119.303747 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.145 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -384.759105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.759105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.759105 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.157 local terms energy: -128.487642 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -312.547519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.547519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.547519 (E_RNA) where: Base-Base interactions energy: -213.352 where: short stacking energy: -95.060 Base-Backbone interact. energy: 0.231 local terms energy: -99.426860 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.244 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: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -284.816225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.816225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.816225 (E_RNA) where: Base-Base interactions energy: -187.209 where: short stacking energy: -82.436 Base-Backbone interact. energy: -1.155 local terms energy: -96.452496 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -254.050485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.050485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.050485 (E_RNA) where: Base-Base interactions energy: -168.980 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.169 local terms energy: -84.901490 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -125.283727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.283727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.283727 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -37.093 Base-Backbone interact. energy: -0.512 local terms energy: -78.835078 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -116.014936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.014936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.014936 (E_RNA) where: Base-Base interactions energy: -45.028 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.482 local terms energy: -70.504865 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -114.520382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.520382 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -39.748 Base-Backbone interact. energy: 0.556 local terms energy: -70.912114 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -7.879 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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -113.853899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.853899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.853899 (E_RNA) where: Base-Base interactions energy: -39.576 where: short stacking energy: -39.031 Base-Backbone interact. energy: -0.127 local terms energy: -74.150284 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -386.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821945 (E_RNA) where: Base-Base interactions energy: -272.970 where: short stacking energy: -117.222 Base-Backbone interact. energy: -0.027 local terms energy: -113.825213 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -395.318309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.318309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.318309 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.100 local terms energy: -126.757768 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -37.494 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -378.923470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.923470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.923470 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.167 local terms energy: -124.074652 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -319.143725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.143725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.143725 (E_RNA) where: Base-Base interactions energy: -218.569 where: short stacking energy: -89.758 Base-Backbone interact. energy: -1.425 local terms energy: -99.150069 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -26.373 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: 37 Temperature: 1.100000 Total energy: -279.517256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517256 (E_RNA) where: Base-Base interactions energy: -175.303 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.570 local terms energy: -103.643981 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -17.190 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -259.470091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.470091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.470091 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -68.750 Base-Backbone interact. energy: -0.443 local terms energy: -90.577985 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -135.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.882707 (E_RNA) where: Base-Base interactions energy: -49.587 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.759 local terms energy: -85.536238 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -5.569 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: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -122.294370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.294370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.294370 (E_RNA) where: Base-Base interactions energy: -48.501 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.305 local terms energy: -73.488394 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -110.358747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.358747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.358747 (E_RNA) where: Base-Base interactions energy: -42.974 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.967 local terms energy: -66.417421 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: 1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -116.768752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.768752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.768752 (E_RNA) where: Base-Base interactions energy: -45.901 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.771 local terms energy: -70.097087 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: 1.740 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.581252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.581252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581252 (E_RNA) where: Base-Base interactions energy: -270.036 where: short stacking energy: -115.705 Base-Backbone interact. energy: -0.611 local terms energy: -122.934395 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -387.705034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.705034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.705034 (E_RNA) where: Base-Base interactions energy: -262.494 where: short stacking energy: -116.476 Base-Backbone interact. energy: -1.009 local terms energy: -124.201917 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -14.451 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: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -385.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747764 (E_RNA) where: Base-Base interactions energy: -267.001 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.044 local terms energy: -118.702982 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -328.112678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.112678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.112678 (E_RNA) where: Base-Base interactions energy: -208.707 where: short stacking energy: -82.688 Base-Backbone interact. energy: -1.560 local terms energy: -117.845280 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.730 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: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -274.341150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.341150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.341150 (E_RNA) where: Base-Base interactions energy: -167.337 where: short stacking energy: -86.067 Base-Backbone interact. energy: -0.064 local terms energy: -106.940589 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -16.616 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -283.525500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.525500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.525500 (E_RNA) where: Base-Base interactions energy: -188.676 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.041 local terms energy: -94.808581 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -122.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.343983 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -28.279 Base-Backbone interact. energy: 0.111 local terms energy: -72.394143 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: 4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -144.388444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.388444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.388444 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -48.040 Base-Backbone interact. energy: -2.079 local terms energy: -87.263941 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -17.404 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: 38 Temperature: 1.300000 Total energy: -125.044481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.044481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.044481 (E_RNA) where: Base-Base interactions energy: -54.092 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.389 local terms energy: -70.563913 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -103.769639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.769639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.769639 (E_RNA) where: Base-Base interactions energy: -38.769 where: short stacking energy: -34.947 Base-Backbone interact. energy: -1.638 local terms energy: -63.363288 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.140 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.333133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.333133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.333133 (E_RNA) where: Base-Base interactions energy: -261.452 where: short stacking energy: -121.535 Base-Backbone interact. energy: -0.007 local terms energy: -129.874064 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -383.251254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.251254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.251254 (E_RNA) where: Base-Base interactions energy: -259.520 where: short stacking energy: -117.759 Base-Backbone interact. energy: -1.012 local terms energy: -122.719494 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -374.077393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.077393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.077393 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.005 local terms energy: -123.198106 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -317.802393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.802393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.802393 (E_RNA) where: Base-Base interactions energy: -215.899 where: short stacking energy: -91.203 Base-Backbone interact. energy: 0.170 local terms energy: -102.073093 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -287.725900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.725900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.725900 (E_RNA) where: Base-Base interactions energy: -176.941 where: short stacking energy: -91.429 Base-Backbone interact. energy: -0.407 local terms energy: -110.377809 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -27.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -279.995057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.995057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.995057 (E_RNA) where: Base-Base interactions energy: -188.452 where: short stacking energy: -87.156 Base-Backbone interact. energy: -2.026 local terms energy: -89.517702 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.754 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: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -127.388794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.388794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.388794 (E_RNA) where: Base-Base interactions energy: -50.345 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.158 local terms energy: -76.885011 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -120.265424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.265424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.265424 (E_RNA) where: Base-Base interactions energy: -37.146 where: short stacking energy: -35.319 Base-Backbone interact. energy: -0.125 local terms energy: -82.995150 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -114.996659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.996659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.996659 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.100 local terms energy: -72.504833 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -106.664061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.664061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.664061 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.254 local terms energy: -63.890446 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -0.688 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -387.403050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.403050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.403050 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -118.472 Base-Backbone interact. energy: -0.215 local terms energy: -126.328506 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -19.501 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -393.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.461361 (E_RNA) where: Base-Base interactions energy: -266.787 where: short stacking energy: -126.183 Base-Backbone interact. energy: -1.396 local terms energy: -125.277774 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -383.289345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.289345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.289345 (E_RNA) where: Base-Base interactions energy: -269.506 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.767 local terms energy: -113.016265 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -323.709237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.709237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.709237 (E_RNA) where: Base-Base interactions energy: -211.975 where: short stacking energy: -86.329 Base-Backbone interact. energy: -0.494 local terms energy: -111.239970 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.027 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -302.152125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.152125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152125 (E_RNA) where: Base-Base interactions energy: -196.821 where: short stacking energy: -97.909 Base-Backbone interact. energy: -0.147 local terms energy: -105.184562 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -283.930913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.930913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930913 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.077 local terms energy: -99.346415 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -131.932531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.932531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.932531 (E_RNA) where: Base-Base interactions energy: -41.784 where: short stacking energy: -41.784 Base-Backbone interact. energy: -0.499 local terms energy: -89.648837 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -123.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.477883 (E_RNA) where: Base-Base interactions energy: -45.427 where: short stacking energy: -32.130 Base-Backbone interact. energy: 1.573 local terms energy: -79.623827 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -121.292509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292509 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -33.879 Base-Backbone interact. energy: -2.499 local terms energy: -75.935656 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -4.306 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -114.974275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.974275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.974275 (E_RNA) where: Base-Base interactions energy: -41.211 where: short stacking energy: -25.758 Base-Backbone interact. energy: -1.453 local terms energy: -72.310069 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -11.165 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -395.450968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450968 (E_RNA) where: Base-Base interactions energy: -272.994 where: short stacking energy: -122.113 Base-Backbone interact. energy: -0.001 local terms energy: -122.455832 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.265 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: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -385.113405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113405 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -120.007 Base-Backbone interact. energy: 1.364 local terms energy: -126.035413 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -19.455 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -381.219478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.219478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.219478 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -117.485 Base-Backbone interact. energy: -0.024 local terms energy: -123.717334 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -351.877926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.877926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.877926 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -95.241 Base-Backbone interact. energy: -0.128 local terms energy: -120.354212 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -280.427666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.427666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.427666 (E_RNA) where: Base-Base interactions energy: -180.555 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.842 local terms energy: -99.031133 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -288.880237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.880237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.880237 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.089 local terms energy: -92.212626 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -131.933309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.933309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.933309 (E_RNA) where: Base-Base interactions energy: -60.668 where: short stacking energy: -43.954 Base-Backbone interact. energy: -0.688 local terms energy: -70.577346 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -8.640 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: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -134.889819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.889819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.889819 (E_RNA) where: Base-Base interactions energy: -72.947 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.272 local terms energy: -61.670226 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -112.844673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.844673 (E_RNA) where: Base-Base interactions energy: -35.592 where: short stacking energy: -28.550 Base-Backbone interact. energy: 0.171 local terms energy: -77.423520 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -15.910 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -109.002478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.002478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.002478 (E_RNA) where: Base-Base interactions energy: -37.781 where: short stacking energy: -36.377 Base-Backbone interact. energy: -0.149 local terms energy: -71.072056 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -387.174661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.174661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.174661 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.009 local terms energy: -124.121639 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -383.902545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.902545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.902545 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.787 local terms energy: -124.670852 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -22.100 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -372.091870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.091870 (E_RNA) where: Base-Base interactions energy: -249.426 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.151 local terms energy: -122.515141 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.467 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -331.679579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.679579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679579 (E_RNA) where: Base-Base interactions energy: -224.182 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.483 local terms energy: -107.014287 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -281.100500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.100500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100500 (E_RNA) where: Base-Base interactions energy: -194.125 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.832 local terms energy: -86.143106 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -13.327 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -240.204220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.204220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.204220 (E_RNA) where: Base-Base interactions energy: -137.387 where: short stacking energy: -67.066 Base-Backbone interact. energy: -0.028 local terms energy: -102.788994 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -15.071 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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -140.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254272 (E_RNA) where: Base-Base interactions energy: -56.221 where: short stacking energy: -51.517 Base-Backbone interact. energy: 0.497 local terms energy: -84.529852 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -119.224530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.224530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.224530 (E_RNA) where: Base-Base interactions energy: -48.650 where: short stacking energy: -42.145 Base-Backbone interact. energy: -0.203 local terms energy: -70.371925 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -1.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -127.565510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.565510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.565510 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.933 local terms energy: -74.242450 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -106.939581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.939581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.939581 (E_RNA) where: Base-Base interactions energy: -31.627 where: short stacking energy: -29.566 Base-Backbone interact. energy: 0.540 local terms energy: -75.852653 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -0.509 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: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -392.421326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.421326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.421326 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -112.002 Base-Backbone interact. energy: -3.362 local terms energy: -119.115502 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -38.011 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: 43 Temperature: 0.950000 Total energy: -381.701429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.701429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.701429 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -117.842 Base-Backbone interact. energy: -0.001 local terms energy: -119.717209 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -368.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.934840 (E_RNA) where: Base-Base interactions energy: -245.499 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.001 local terms energy: -123.435060 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -275.581868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.581868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.581868 (E_RNA) where: Base-Base interactions energy: -179.699 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.327 local terms energy: -95.556049 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -302.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.033353 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.114 local terms energy: -103.204674 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -13.702 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: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -262.491923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491923 (E_RNA) where: Base-Base interactions energy: -166.706 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.698 local terms energy: -95.088455 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -20.570 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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -126.349172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.349172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.349172 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -42.096 Base-Backbone interact. energy: -0.798 local terms energy: -77.731808 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -125.132984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.132984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.132984 (E_RNA) where: Base-Base interactions energy: -50.764 where: short stacking energy: -40.352 Base-Backbone interact. energy: -0.100 local terms energy: -74.269019 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -126.818195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.818195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.818195 (E_RNA) where: Base-Base interactions energy: -46.356 where: short stacking energy: -33.631 Base-Backbone interact. energy: -0.564 local terms energy: -79.898524 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -8.562 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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.061000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.061000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.061000 (E_RNA) where: Base-Base interactions energy: -32.992 where: short stacking energy: -32.992 Base-Backbone interact. energy: 1.567 local terms energy: -78.636070 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -395.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.667794 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.000 local terms energy: -122.163588 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.109 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -395.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.277029 (E_RNA) where: Base-Base interactions energy: -267.765 where: short stacking energy: -127.518 Base-Backbone interact. energy: -1.013 local terms energy: -126.499091 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -40.083 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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -389.959018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959018 (E_RNA) where: Base-Base interactions energy: -262.560 where: short stacking energy: -124.569 Base-Backbone interact. energy: 0.495 local terms energy: -127.893918 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -311.835778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.835778 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.279 local terms energy: -105.794857 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -292.200857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.200857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.200857 (E_RNA) where: Base-Base interactions energy: -191.813 where: short stacking energy: -83.093 Base-Backbone interact. energy: -0.159 local terms energy: -100.228770 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.246 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: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -267.724363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.724363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.724363 (E_RNA) where: Base-Base interactions energy: -171.278 where: short stacking energy: -80.451 Base-Backbone interact. energy: -1.378 local terms energy: -95.067962 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -140.558756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.558756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.558756 (E_RNA) where: Base-Base interactions energy: -66.520 where: short stacking energy: -44.810 Base-Backbone interact. energy: -0.452 local terms energy: -73.586444 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -6.858 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -121.925471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.925471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.925471 (E_RNA) where: Base-Base interactions energy: -43.444 where: short stacking energy: -43.444 Base-Backbone interact. energy: -0.174 local terms energy: -78.307799 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -3.848 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -113.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.978631 (E_RNA) where: Base-Base interactions energy: -52.346 where: short stacking energy: -45.498 Base-Backbone interact. energy: 3.532 local terms energy: -65.165433 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -107.919904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.919904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.919904 (E_RNA) where: Base-Base interactions energy: -37.329 where: short stacking energy: -37.329 Base-Backbone interact. energy: 1.236 local terms energy: -71.826876 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -8.325 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -383.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.615079 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.015 local terms energy: -120.351460 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -17.810 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -382.955734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.955734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.955734 (E_RNA) where: Base-Base interactions energy: -262.488 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.307 local terms energy: -120.160189 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -368.646337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.646337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.646337 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -109.614 Base-Backbone interact. energy: -0.050 local terms energy: -118.975813 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -35.883 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: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -305.770069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.770069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.770069 (E_RNA) where: Base-Base interactions energy: -201.159 where: short stacking energy: -99.855 Base-Backbone interact. energy: -0.199 local terms energy: -104.412300 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -302.141311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.141311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.141311 (E_RNA) where: Base-Base interactions energy: -195.968 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.030 local terms energy: -106.142875 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -250.368240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.368240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.368240 (E_RNA) where: Base-Base interactions energy: -153.856 where: short stacking energy: -76.032 Base-Backbone interact. energy: -0.112 local terms energy: -96.400550 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -143.632861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.632861 (E_RNA) where: Base-Base interactions energy: -53.231 where: short stacking energy: -40.627 Base-Backbone interact. energy: -1.334 local terms energy: -89.067521 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -115.166342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.166342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.166342 (E_RNA) where: Base-Base interactions energy: -33.922 where: short stacking energy: -33.408 Base-Backbone interact. energy: -0.302 local terms energy: -80.942658 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -114.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.316831 (E_RNA) where: Base-Base interactions energy: -51.675 where: short stacking energy: -40.578 Base-Backbone interact. energy: 3.446 local terms energy: -66.087821 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -108.197554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.197554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.197554 (E_RNA) where: Base-Base interactions energy: -39.355 where: short stacking energy: -37.876 Base-Backbone interact. energy: -0.023 local terms energy: -68.820025 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -0.097 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -385.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223275 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -113.381 Base-Backbone interact. energy: 0.522 local terms energy: -124.432865 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -19.587 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -382.888786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.888786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.888786 (E_RNA) where: Base-Base interactions energy: -266.086 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.008 local terms energy: -116.794218 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -384.933838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.933838 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.263 local terms energy: -127.151029 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.318 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -316.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.118180 (E_RNA) where: Base-Base interactions energy: -215.584 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.810 local terms energy: -99.723570 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -315.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.076305 (E_RNA) where: Base-Base interactions energy: -216.542 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.229 local terms energy: -98.304630 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -25.617 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -256.378883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.378883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.378883 (E_RNA) where: Base-Base interactions energy: -166.303 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.654 local terms energy: -89.422076 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -127.820533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.820533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.820533 (E_RNA) where: Base-Base interactions energy: -43.683 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.096 local terms energy: -84.041363 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -131.476989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.476989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.476989 (E_RNA) where: Base-Base interactions energy: -68.932 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.004 local terms energy: -62.540880 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -120.523624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.523624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.523624 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.410 local terms energy: -74.027543 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -6.077 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: 46 Temperature: 1.350000 Total energy: -110.271627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.271627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.271627 (E_RNA) where: Base-Base interactions energy: -38.585 where: short stacking energy: -31.753 Base-Backbone interact. energy: -0.232 local terms energy: -71.454665 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -2.590 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -400.612136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.612136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.612136 (E_RNA) where: Base-Base interactions energy: -270.713 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.628 local terms energy: -129.271361 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -381.420562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.420562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.420562 (E_RNA) where: Base-Base interactions energy: -252.301 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.040 local terms energy: -129.079460 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -378.255050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255050 (E_RNA) where: Base-Base interactions energy: -257.706 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.182 local terms energy: -120.366323 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -333.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.536888 (E_RNA) where: Base-Base interactions energy: -227.123 where: short stacking energy: -89.913 Base-Backbone interact. energy: 0.847 local terms energy: -107.260607 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.789 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: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -312.143896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.143896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.143896 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -99.329 Base-Backbone interact. energy: -1.276 local terms energy: -97.319875 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -21.766 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: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -261.121475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.121475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.121475 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.338 local terms energy: -84.889315 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -138.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.994916 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -54.595 Base-Backbone interact. energy: 0.619 local terms energy: -80.950853 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -120.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.208236 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -44.036 Base-Backbone interact. energy: -0.497 local terms energy: -69.344259 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -112.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.457450 (E_RNA) where: Base-Base interactions energy: -33.135 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.949 local terms energy: -78.374335 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: 0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -111.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.493262 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.194 local terms energy: -72.318982 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: 2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -394.193866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.193866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.193866 (E_RNA) where: Base-Base interactions energy: -263.652 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.483 local terms energy: -130.058657 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -380.600948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600948 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.058 local terms energy: -128.081019 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -387.009624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.009624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.009624 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -119.842 Base-Backbone interact. energy: -0.539 local terms energy: -119.045836 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -19.665 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -320.800541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.800541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.800541 (E_RNA) where: Base-Base interactions energy: -212.708 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.016 local terms energy: -108.077153 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -15.827 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -277.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.530115 (E_RNA) where: Base-Base interactions energy: -175.959 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.802 local terms energy: -100.768433 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -289.052181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.052181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.052181 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -86.629 Base-Backbone interact. energy: 1.427 local terms energy: -103.980157 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -130.556239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.556239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.556239 (E_RNA) where: Base-Base interactions energy: -46.227 where: short stacking energy: -40.472 Base-Backbone interact. energy: -0.160 local terms energy: -84.169964 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -106.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.526818 (E_RNA) where: Base-Base interactions energy: -34.345 where: short stacking energy: -32.655 Base-Backbone interact. energy: 0.987 local terms energy: -73.169036 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: 2.789 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -110.258427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.258427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.258427 (E_RNA) where: Base-Base interactions energy: -43.098 where: short stacking energy: -40.673 Base-Backbone interact. energy: -0.759 local terms energy: -66.400795 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -115.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.087574 (E_RNA) where: Base-Base interactions energy: -43.533 where: short stacking energy: -36.461 Base-Backbone interact. energy: -0.080 local terms energy: -71.474390 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -397.289684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.289684 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -122.112 Base-Backbone interact. energy: -1.137 local terms energy: -129.766142 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -39.266 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: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -384.983649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.983649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.983649 (E_RNA) where: Base-Base interactions energy: -267.142 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.083 local terms energy: -117.758124 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.977 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -368.967893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.967893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.967893 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -107.080 Base-Backbone interact. energy: -0.554 local terms energy: -117.394588 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -17.117 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: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -306.418291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.418291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.418291 (E_RNA) where: Base-Base interactions energy: -204.363 where: short stacking energy: -83.036 Base-Backbone interact. energy: -0.208 local terms energy: -101.847756 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -313.192759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.192759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.192759 (E_RNA) where: Base-Base interactions energy: -201.071 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.524 local terms energy: -111.598113 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -25.380 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -285.658870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.658870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.658870 (E_RNA) where: Base-Base interactions energy: -181.779 where: short stacking energy: -86.774 Base-Backbone interact. energy: -0.221 local terms energy: -103.658680 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -18.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -128.864024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.864024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.864024 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -43.847 Base-Backbone interact. energy: -0.234 local terms energy: -78.219175 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -5.923 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: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -140.433683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.433683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.433683 (E_RNA) where: Base-Base interactions energy: -74.383 where: short stacking energy: -34.133 Base-Backbone interact. energy: -0.251 local terms energy: -65.798972 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -1.729 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -113.886922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.886922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.886922 (E_RNA) where: Base-Base interactions energy: -38.591 where: short stacking energy: -37.196 Base-Backbone interact. energy: -0.265 local terms energy: -75.030834 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -106.740201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.740201 (E_RNA) where: Base-Base interactions energy: -25.645 where: short stacking energy: -23.288 Base-Backbone interact. energy: -0.518 local terms energy: -80.577556 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -386.745934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745934 (E_RNA) where: Base-Base interactions energy: -267.192 where: short stacking energy: -121.549 Base-Backbone interact. energy: -0.245 local terms energy: -119.309017 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -17.145 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -384.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780685 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.918 local terms energy: -125.247895 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -387.953396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.953396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.953396 (E_RNA) where: Base-Base interactions energy: -268.197 where: short stacking energy: -124.611 Base-Backbone interact. energy: 0.376 local terms energy: -120.133120 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -298.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.039165 (E_RNA) where: Base-Base interactions energy: -192.241 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.543 local terms energy: -105.254542 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -303.854374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.854374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.854374 (E_RNA) where: Base-Base interactions energy: -211.264 where: short stacking energy: -88.320 Base-Backbone interact. energy: -1.459 local terms energy: -91.131556 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -280.658752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.658752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.658752 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.139 local terms energy: -97.567862 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -164.587725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.587725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.587725 (E_RNA) where: Base-Base interactions energy: -91.963 where: short stacking energy: -48.974 Base-Backbone interact. energy: -0.965 local terms energy: -71.660208 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -11.407 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: 9 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -118.919428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.919428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.919428 (E_RNA) where: Base-Base interactions energy: -42.166 where: short stacking energy: -34.535 Base-Backbone interact. energy: -0.781 local terms energy: -75.972823 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.834 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: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -102.424059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.424059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.424059 (E_RNA) where: Base-Base interactions energy: -39.574 where: short stacking energy: -35.175 Base-Backbone interact. energy: -0.829 local terms energy: -62.021017 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -130.959064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.959064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.959064 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -42.958 Base-Backbone interact. energy: 2.058 local terms energy: -73.104323 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -395.488910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.488910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.488910 (E_RNA) where: Base-Base interactions energy: -265.339 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.019 local terms energy: -130.131036 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -382.424727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.424727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.424727 (E_RNA) where: Base-Base interactions energy: -262.270 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.022 local terms energy: -120.133493 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -14.242 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: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -384.905771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.905771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.905771 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -123.513 Base-Backbone interact. energy: -0.403 local terms energy: -125.418449 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -307.719074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.719074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.719074 (E_RNA) where: Base-Base interactions energy: -202.320 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.247 local terms energy: -105.152234 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -285.092872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.092872 (E_RNA) where: Base-Base interactions energy: -189.172 where: short stacking energy: -91.265 Base-Backbone interact. energy: 0.125 local terms energy: -96.045840 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -17.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -310.661851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.661851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.661851 (E_RNA) where: Base-Base interactions energy: -215.509 where: short stacking energy: -77.765 Base-Backbone interact. energy: 0.120 local terms energy: -95.273472 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -27.704 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -177.071756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.071756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.071756 (E_RNA) where: Base-Base interactions energy: -98.903 where: short stacking energy: -58.496 Base-Backbone interact. energy: -0.226 local terms energy: -77.942483 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.026 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -117.078057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.078057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.078057 (E_RNA) where: Base-Base interactions energy: -44.546 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.198 local terms energy: -72.333973 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -12.054 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: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -126.585482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.585482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.585482 (E_RNA) where: Base-Base interactions energy: -48.993 where: short stacking energy: -46.612 Base-Backbone interact. energy: -0.289 local terms energy: -77.303300 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -100.085116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.085116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.085116 (E_RNA) where: Base-Base interactions energy: -37.071 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.081 local terms energy: -62.933496 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -390.895228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.895228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895228 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.237 local terms energy: -127.004438 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -388.359538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.359538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.359538 (E_RNA) where: Base-Base interactions energy: -271.464 where: short stacking energy: -117.225 Base-Backbone interact. energy: -1.020 local terms energy: -115.875402 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -377.854083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854083 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.312 local terms energy: -119.755458 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -307.195347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.195347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.195347 (E_RNA) where: Base-Base interactions energy: -203.645 where: short stacking energy: -90.551 Base-Backbone interact. energy: -0.585 local terms energy: -102.965577 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -321.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.551701 (E_RNA) where: Base-Base interactions energy: -217.035 where: short stacking energy: -90.459 Base-Backbone interact. energy: -0.065 local terms energy: -104.451735 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -264.799686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.799686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.799686 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -75.281 Base-Backbone interact. energy: -1.852 local terms energy: -104.967238 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -24.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -142.997663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.997663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.997663 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -40.628 Base-Backbone interact. energy: -2.178 local terms energy: -61.324409 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: 6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -162.043498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.043498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.043498 (E_RNA) where: Base-Base interactions energy: -84.801 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.475 local terms energy: -76.767099 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -8.992 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -111.802588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.802588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.802588 (E_RNA) where: Base-Base interactions energy: -45.721 where: short stacking energy: -42.069 Base-Backbone interact. energy: -0.367 local terms energy: -65.714701 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -0.687 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: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -105.827374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.827374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.827374 (E_RNA) where: Base-Base interactions energy: -28.752 where: short stacking energy: -28.617 Base-Backbone interact. energy: -0.153 local terms energy: -76.922518 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -397.016591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.016591 (E_RNA) where: Base-Base interactions energy: -268.692 where: short stacking energy: -125.343 Base-Backbone interact. energy: -0.448 local terms energy: -127.875791 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -381.934615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934615 (E_RNA) where: Base-Base interactions energy: -258.677 where: short stacking energy: -116.896 Base-Backbone interact. energy: -1.648 local terms energy: -121.609782 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -13.660 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -377.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.591156 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.080 local terms energy: -113.203307 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -321.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.280313 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -83.963 Base-Backbone interact. energy: 0.786 local terms energy: -101.557296 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -296.974266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.974266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.974266 (E_RNA) where: Base-Base interactions energy: -201.204 where: short stacking energy: -75.698 Base-Backbone interact. energy: 0.106 local terms energy: -95.876707 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -222.616503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.616503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.616503 (E_RNA) where: Base-Base interactions energy: -131.374 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.370 local terms energy: -90.872976 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -12.752 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -193.236755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.236755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236755 (E_RNA) where: Base-Base interactions energy: -107.020 where: short stacking energy: -45.570 Base-Backbone interact. energy: -2.127 local terms energy: -84.090088 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -171.306899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.306899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.306899 (E_RNA) where: Base-Base interactions energy: -87.587 where: short stacking energy: -48.698 Base-Backbone interact. energy: -0.235 local terms energy: -83.484323 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.306 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -119.652089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.652089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.652089 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -40.941 Base-Backbone interact. energy: 0.095 local terms energy: -79.236644 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 1.013 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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -102.694113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.694113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.694113 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -35.776 Base-Backbone interact. energy: -0.737 local terms energy: -65.804543 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -12.711 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -394.743076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.743076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.743076 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.105 local terms energy: -130.370064 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.140 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: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -394.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.605876 (E_RNA) where: Base-Base interactions energy: -267.477 where: short stacking energy: -120.180 Base-Backbone interact. energy: -1.225 local terms energy: -125.903586 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -376.167122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.167122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.167122 (E_RNA) where: Base-Base interactions energy: -257.514 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.153 local terms energy: -118.499788 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -16.606 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -309.962109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.962109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.962109 (E_RNA) where: Base-Base interactions energy: -205.689 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.088 local terms energy: -104.185316 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -307.435806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.435806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.435806 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -75.904 Base-Backbone interact. energy: -0.939 local terms energy: -89.374613 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -228.847913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.847913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.847913 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.518 local terms energy: -92.215269 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -181.460580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.460580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.460580 (E_RNA) where: Base-Base interactions energy: -86.330 where: short stacking energy: -58.357 Base-Backbone interact. energy: -0.217 local terms energy: -94.913741 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -133.579962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.579962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.579962 (E_RNA) where: Base-Base interactions energy: -55.317 where: short stacking energy: -52.683 Base-Backbone interact. energy: 0.119 local terms energy: -78.381502 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -2.663 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -170.247922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.247922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.247922 (E_RNA) where: Base-Base interactions energy: -83.205 where: short stacking energy: -48.802 Base-Backbone interact. energy: 0.329 local terms energy: -87.371903 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -12.092 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: 54 Temperature: 1.350000 Total energy: -108.350810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.350810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.350810 (E_RNA) where: Base-Base interactions energy: -44.090 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.349 local terms energy: -63.911781 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -5.405 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -380.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995231 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.120 local terms energy: -127.085217 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -380.305748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.305748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.305748 (E_RNA) where: Base-Base interactions energy: -258.308 where: short stacking energy: -117.842 Base-Backbone interact. energy: 2.889 local terms energy: -124.886610 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -380.256058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.256058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256058 (E_RNA) where: Base-Base interactions energy: -262.201 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.084 local terms energy: -117.970761 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -301.536033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.536033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.536033 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -83.380 Base-Backbone interact. energy: -0.420 local terms energy: -101.595665 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -293.226189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.226189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.226189 (E_RNA) where: Base-Base interactions energy: -192.422 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.335 local terms energy: -100.469493 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -251.756625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.756625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.756625 (E_RNA) where: Base-Base interactions energy: -167.903 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.050 local terms energy: -83.804163 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -183.686491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.686491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.686491 (E_RNA) where: Base-Base interactions energy: -98.355 where: short stacking energy: -58.005 Base-Backbone interact. energy: -0.180 local terms energy: -85.151860 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -12.782 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: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -174.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.858213 (E_RNA) where: Base-Base interactions energy: -97.327 where: short stacking energy: -51.139 Base-Backbone interact. energy: 0.472 local terms energy: -78.003986 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -114.472895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.472895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.472895 (E_RNA) where: Base-Base interactions energy: -49.029 where: short stacking energy: -45.418 Base-Backbone interact. energy: 0.290 local terms energy: -65.733560 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -7.411 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -100.973407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.973407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.973407 (E_RNA) where: Base-Base interactions energy: -44.162 where: short stacking energy: -44.020 Base-Backbone interact. energy: -0.763 local terms energy: -56.048285 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -388.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.577863 (E_RNA) where: Base-Base interactions energy: -274.929 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.131 local terms energy: -113.518184 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -392.870433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.870433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.870433 (E_RNA) where: Base-Base interactions energy: -269.575 where: short stacking energy: -120.270 Base-Backbone interact. energy: -0.344 local terms energy: -122.952025 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -372.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.456971 (E_RNA) where: Base-Base interactions energy: -254.533 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.732 local terms energy: -117.191994 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.169 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -281.794631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.794631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.794631 (E_RNA) where: Base-Base interactions energy: -194.705 where: short stacking energy: -81.178 Base-Backbone interact. energy: 0.175 local terms energy: -87.264382 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -300.486977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.486977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.486977 (E_RNA) where: Base-Base interactions energy: -192.807 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.231 local terms energy: -107.448899 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -23.571 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -248.913610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.913610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.913610 (E_RNA) where: Base-Base interactions energy: -161.142 where: short stacking energy: -70.457 Base-Backbone interact. energy: -0.131 local terms energy: -87.639914 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -15.867 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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -193.480401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.480401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.480401 (E_RNA) where: Base-Base interactions energy: -103.368 where: short stacking energy: -60.113 Base-Backbone interact. energy: -0.436 local terms energy: -89.676792 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -15.360 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: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -168.773713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.773713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.773713 (E_RNA) where: Base-Base interactions energy: -94.223 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.141 local terms energy: -74.409624 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -117.258564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.258564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.258564 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -45.369 Base-Backbone interact. energy: -0.305 local terms energy: -71.585160 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -103.372072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.372072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.372072 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -35.945 Base-Backbone interact. energy: 0.534 local terms energy: -60.710736 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -387.186214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.186214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.186214 (E_RNA) where: Base-Base interactions energy: -268.560 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.025 local terms energy: -118.601215 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -392.599865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.599865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.599865 (E_RNA) where: Base-Base interactions energy: -273.842 where: short stacking energy: -121.586 Base-Backbone interact. energy: -0.392 local terms energy: -118.365983 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -389.946643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946643 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.027 local terms energy: -123.155606 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -315.184748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.184748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.184748 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -94.514 Base-Backbone interact. energy: 1.012 local terms energy: -110.405069 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -303.516960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.516960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.516960 (E_RNA) where: Base-Base interactions energy: -219.166 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.669 local terms energy: -83.681905 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -269.142395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.142395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.142395 (E_RNA) where: Base-Base interactions energy: -167.459 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.622 local terms energy: -101.060846 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -13.173 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -182.231384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.231384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.231384 (E_RNA) where: Base-Base interactions energy: -109.786 where: short stacking energy: -46.111 Base-Backbone interact. energy: -0.173 local terms energy: -72.272997 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: -4.766 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -115.003019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.003019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.003019 (E_RNA) where: Base-Base interactions energy: -44.408 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.640 local terms energy: -71.234893 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: 0.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -115.368234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.368234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.368234 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -34.888 Base-Backbone interact. energy: -0.268 local terms energy: -70.666787 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -118.609647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.609647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.609647 (E_RNA) where: Base-Base interactions energy: -55.426 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.230 local terms energy: -62.953995 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -393.294563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.294563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.294563 (E_RNA) where: Base-Base interactions energy: -270.190 where: short stacking energy: -121.326 Base-Backbone interact. energy: -0.292 local terms energy: -122.812108 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -19.639 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -383.647326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.647326 (E_RNA) where: Base-Base interactions energy: -263.871 where: short stacking energy: -111.174 Base-Backbone interact. energy: -0.163 local terms energy: -119.613046 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -381.363561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.363561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.363561 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.006 local terms energy: -115.765808 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.707 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -305.878694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.878694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878694 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.554 local terms energy: -99.654763 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -315.772648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.772648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.772648 (E_RNA) where: Base-Base interactions energy: -210.634 where: short stacking energy: -83.582 Base-Backbone interact. energy: -0.339 local terms energy: -104.799414 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -245.135908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.135908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.135908 (E_RNA) where: Base-Base interactions energy: -167.949 where: short stacking energy: -66.979 Base-Backbone interact. energy: -0.398 local terms energy: -76.788966 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -15.404 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: 58 Temperature: 1.200000 Total energy: -130.357696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.357696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.357696 (E_RNA) where: Base-Base interactions energy: -57.064 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.714 local terms energy: -72.580036 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -184.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.674594 (E_RNA) where: Base-Base interactions energy: -111.503 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.419 local terms energy: -72.752599 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -124.029421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.029421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.029421 (E_RNA) where: Base-Base interactions energy: -40.421 where: short stacking energy: -34.265 Base-Backbone interact. energy: 2.156 local terms energy: -85.765152 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -102.369744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.369744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.369744 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -27.162 Base-Backbone interact. energy: -0.246 local terms energy: -63.323579 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -399.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.921465 (E_RNA) where: Base-Base interactions energy: -273.239 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.802 local terms energy: -125.880502 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -387.537725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537725 (E_RNA) where: Base-Base interactions energy: -264.777 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.119 local terms energy: -122.642502 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -366.600354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.600354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.600354 (E_RNA) where: Base-Base interactions energy: -243.377 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.040 local terms energy: -123.183500 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -327.559095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559095 (E_RNA) where: Base-Base interactions energy: -211.703 where: short stacking energy: -90.506 Base-Backbone interact. energy: -1.618 local terms energy: -114.238303 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -29.040 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -290.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.322651 (E_RNA) where: Base-Base interactions energy: -199.637 where: short stacking energy: -89.698 Base-Backbone interact. energy: 5.034 local terms energy: -95.719173 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -266.432037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.432037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.432037 (E_RNA) where: Base-Base interactions energy: -173.468 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.393 local terms energy: -92.571460 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -23.333 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: 59 Temperature: 1.200000 Total energy: -131.553828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.553828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.553828 (E_RNA) where: Base-Base interactions energy: -57.831 where: short stacking energy: -49.339 Base-Backbone interact. energy: -0.520 local terms energy: -73.203248 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -3.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -128.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238005 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -37.189 Base-Backbone interact. energy: -0.350 local terms energy: -89.485050 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -106.618767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618767 (E_RNA) where: Base-Base interactions energy: -33.906 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.549 local terms energy: -72.163246 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -112.415808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.415808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.415808 (E_RNA) where: Base-Base interactions energy: -40.717 where: short stacking energy: -34.199 Base-Backbone interact. energy: 1.365 local terms energy: -73.063898 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.156 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: 60 Temperature: 0.900000 Total energy: -390.525544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.525544 (E_RNA) where: Base-Base interactions energy: -271.443 where: short stacking energy: -125.352 Base-Backbone interact. energy: -0.001 local terms energy: -119.081058 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -395.081733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.081733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.081733 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -126.995 Base-Backbone interact. energy: -0.407 local terms energy: -131.923833 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -374.149272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.149272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.149272 (E_RNA) where: Base-Base interactions energy: -254.646 where: short stacking energy: -117.713 Base-Backbone interact. energy: -0.019 local terms energy: -119.484250 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -33.736 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -321.941065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.941065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.941065 (E_RNA) where: Base-Base interactions energy: -209.256 where: short stacking energy: -89.578 Base-Backbone interact. energy: -0.136 local terms energy: -112.549389 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -287.230468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.230468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.230468 (E_RNA) where: Base-Base interactions energy: -187.107 where: short stacking energy: -90.354 Base-Backbone interact. energy: -0.085 local terms energy: -100.037719 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -21.011 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -278.051678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.051678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.051678 (E_RNA) where: Base-Base interactions energy: -178.118 where: short stacking energy: -81.521 Base-Backbone interact. energy: -0.276 local terms energy: -99.657579 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -7.079 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -127.398524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.398524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.398524 (E_RNA) where: Base-Base interactions energy: -51.812 where: short stacking energy: -47.137 Base-Backbone interact. energy: -0.481 local terms energy: -75.105076 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -129.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.618418 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -43.825 Base-Backbone interact. energy: -0.423 local terms energy: -85.335215 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -5.808 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: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -107.520654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.520654 (E_RNA) where: Base-Base interactions energy: -37.326 where: short stacking energy: -37.326 Base-Backbone interact. energy: -0.733 local terms energy: -69.461985 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -2.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -112.031297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.031297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.031297 (E_RNA) where: Base-Base interactions energy: -41.939 where: short stacking energy: -41.939 Base-Backbone interact. energy: -0.229 local terms energy: -69.863595 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -395.939488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.939488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939488 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.001 local terms energy: -129.218095 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -378.408163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.408163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.408163 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -119.732 Base-Backbone interact. energy: -0.468 local terms energy: -110.189313 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -364.301511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.301511 (E_RNA) where: Base-Base interactions energy: -249.625 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.103 local terms energy: -114.573114 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -31.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -305.523807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.523807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523807 (E_RNA) where: Base-Base interactions energy: -195.143 where: short stacking energy: -91.599 Base-Backbone interact. energy: -0.024 local terms energy: -110.357361 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -27.569 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -301.821863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.821863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.821863 (E_RNA) where: Base-Base interactions energy: -200.773 where: short stacking energy: -84.720 Base-Backbone interact. energy: -1.114 local terms energy: -99.934229 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -25.024 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -273.747699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.747699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.747699 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -81.455 Base-Backbone interact. energy: -0.472 local terms energy: -96.651984 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -23.523 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -172.556157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.556157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.556157 (E_RNA) where: Base-Base interactions energy: -96.118 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.413 local terms energy: -76.024634 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -112.014007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.014007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.014007 (E_RNA) where: Base-Base interactions energy: -44.736 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.237 local terms energy: -67.041886 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -112.112504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.112504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.112504 (E_RNA) where: Base-Base interactions energy: -34.138 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.274 local terms energy: -77.700423 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: 4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -107.854566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.854566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.854566 (E_RNA) where: Base-Base interactions energy: -43.924 where: short stacking energy: -38.783 Base-Backbone interact. energy: -0.994 local terms energy: -62.936866 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -0.585 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -388.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.614855 (E_RNA) where: Base-Base interactions energy: -270.170 where: short stacking energy: -121.309 Base-Backbone interact. energy: 0.984 local terms energy: -119.429197 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -381.652578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.652578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.652578 (E_RNA) where: Base-Base interactions energy: -256.343 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.006 local terms energy: -125.302765 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -35.981 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -379.559360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559360 (E_RNA) where: Base-Base interactions energy: -257.078 where: short stacking energy: -120.788 Base-Backbone interact. energy: -0.194 local terms energy: -122.287361 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.323 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -294.815560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.815560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.815560 (E_RNA) where: Base-Base interactions energy: -190.923 where: short stacking energy: -83.239 Base-Backbone interact. energy: 0.482 local terms energy: -104.375282 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -308.631980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.631980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.631980 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.974 local terms energy: -98.107392 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -277.696533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.696533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.696533 (E_RNA) where: Base-Base interactions energy: -178.012 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.901 local terms energy: -98.783670 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -180.598860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.598860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.598860 (E_RNA) where: Base-Base interactions energy: -103.779 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.289 local terms energy: -76.531161 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -138.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.568565 (E_RNA) where: Base-Base interactions energy: -57.334 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.056 local terms energy: -81.178554 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -113.231285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.231285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.231285 (E_RNA) where: Base-Base interactions energy: -37.131 where: short stacking energy: -34.715 Base-Backbone interact. energy: -0.521 local terms energy: -75.578757 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -117.129971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.129971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.129971 (E_RNA) where: Base-Base interactions energy: -46.296 where: short stacking energy: -46.280 Base-Backbone interact. energy: -0.302 local terms energy: -70.531805 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -0.045 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -392.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.158516 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.006 local terms energy: -127.974569 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.540 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -372.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.889049 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -107.439 Base-Backbone interact. energy: -0.145 local terms energy: -119.220717 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -387.998987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998987 (E_RNA) where: Base-Base interactions energy: -263.236 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.579 local terms energy: -124.183912 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -21.727 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -296.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.355319 (E_RNA) where: Base-Base interactions energy: -194.792 where: short stacking energy: -93.998 Base-Backbone interact. energy: 4.229 local terms energy: -105.792793 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -320.804059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.804059 (E_RNA) where: Base-Base interactions energy: -215.543 where: short stacking energy: -82.349 Base-Backbone interact. energy: 0.473 local terms energy: -105.733846 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -24.283 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -282.076265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.076265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.076265 (E_RNA) where: Base-Base interactions energy: -191.805 where: short stacking energy: -74.078 Base-Backbone interact. energy: -1.561 local terms energy: -88.710285 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -15.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -192.842286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.842286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.842286 (E_RNA) where: Base-Base interactions energy: -111.077 where: short stacking energy: -67.244 Base-Backbone interact. energy: -0.494 local terms energy: -81.271040 where: bonds (distance) C4'-P energy: -11.082 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -12.603 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -127.532705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.532705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.532705 (E_RNA) where: Base-Base interactions energy: -47.764 where: short stacking energy: -45.308 Base-Backbone interact. energy: 1.703 local terms energy: -81.471628 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -121.010744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.010744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.010744 (E_RNA) where: Base-Base interactions energy: -44.462 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.288 local terms energy: -76.261089 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -107.316438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.316438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316438 (E_RNA) where: Base-Base interactions energy: -45.098 where: short stacking energy: -43.680 Base-Backbone interact. energy: -0.040 local terms energy: -62.178494 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -391.807397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.807397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.807397 (E_RNA) where: Base-Base interactions energy: -275.950 where: short stacking energy: -112.544 Base-Backbone interact. energy: 0.740 local terms energy: -116.597270 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -35.160 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -386.340067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.340067 (E_RNA) where: Base-Base interactions energy: -260.858 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.001 local terms energy: -125.480738 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -378.349666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349666 (E_RNA) where: Base-Base interactions energy: -251.376 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.129 local terms energy: -126.844831 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -303.874416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.874416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.874416 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.124 local terms energy: -110.590776 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -27.380 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -298.866895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.866895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.866895 (E_RNA) where: Base-Base interactions energy: -191.270 where: short stacking energy: -85.994 Base-Backbone interact. energy: -1.318 local terms energy: -106.279299 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -23.442 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: 64 Temperature: 1.150000 Total energy: -323.895904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.895904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.895904 (E_RNA) where: Base-Base interactions energy: -224.860 where: short stacking energy: -96.437 Base-Backbone interact. energy: -0.345 local terms energy: -98.691186 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -190.121973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.121973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.121973 (E_RNA) where: Base-Base interactions energy: -106.668 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.501 local terms energy: -82.952808 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -10.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -118.117783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.117783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.117783 (E_RNA) where: Base-Base interactions energy: -32.310 where: short stacking energy: -27.262 Base-Backbone interact. energy: -0.237 local terms energy: -85.570760 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -121.123200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.123200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.123200 (E_RNA) where: Base-Base interactions energy: -43.899 where: short stacking energy: -39.781 Base-Backbone interact. energy: -0.311 local terms energy: -76.912588 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -5.197 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -118.528014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.528014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.528014 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -29.389 Base-Backbone interact. energy: 2.499 local terms energy: -67.465928 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -395.163352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.163352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.163352 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -122.404 Base-Backbone interact. energy: -0.108 local terms energy: -122.488780 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -395.827451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.827451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.827451 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -129.036 Base-Backbone interact. energy: -0.018 local terms energy: -130.897756 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -366.419243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.419243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.419243 (E_RNA) where: Base-Base interactions energy: -255.609 where: short stacking energy: -107.891 Base-Backbone interact. energy: -0.002 local terms energy: -110.808248 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -296.318359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.318359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.318359 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.132 local terms energy: -97.892195 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -348.698150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.698150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.698150 (E_RNA) where: Base-Base interactions energy: -230.156 where: short stacking energy: -110.216 Base-Backbone interact. energy: 0.140 local terms energy: -118.682328 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -301.404208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404208 (E_RNA) where: Base-Base interactions energy: -203.340 where: short stacking energy: -85.202 Base-Backbone interact. energy: 1.687 local terms energy: -99.751107 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -23.670 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: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -225.724286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.724286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.724286 (E_RNA) where: Base-Base interactions energy: -128.600 where: short stacking energy: -50.334 Base-Backbone interact. energy: 0.544 local terms energy: -97.668750 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -19.698 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -126.841349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.841349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.841349 (E_RNA) where: Base-Base interactions energy: -41.735 where: short stacking energy: -41.735 Base-Backbone interact. energy: -0.233 local terms energy: -84.873151 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -12.013 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -114.722683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.722683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.722683 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -30.515 Base-Backbone interact. energy: 0.988 local terms energy: -70.975665 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.280 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -101.546144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.546144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.546144 (E_RNA) where: Base-Base interactions energy: -33.848 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.691 local terms energy: -67.006411 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -396.976295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.976295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.976295 (E_RNA) where: Base-Base interactions energy: -275.240 where: short stacking energy: -125.032 Base-Backbone interact. energy: -0.001 local terms energy: -121.735947 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -380.348240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348240 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -116.275 Base-Backbone interact. energy: -0.092 local terms energy: -117.456609 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -10.426 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: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -311.986071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.986071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.986071 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.303 local terms energy: -99.054321 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -21.288 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -369.992414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.992414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.992414 (E_RNA) where: Base-Base interactions energy: -252.231 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.243 local terms energy: -117.518683 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -33.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -364.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.384643 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -109.628 Base-Backbone interact. energy: -1.606 local terms energy: -124.003350 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -321.023490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.023490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.023490 (E_RNA) where: Base-Base interactions energy: -214.035 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.083 local terms energy: -106.905395 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.016 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: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -228.315693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.315693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.315693 (E_RNA) where: Base-Base interactions energy: -136.263 where: short stacking energy: -56.308 Base-Backbone interact. energy: -0.244 local terms energy: -91.808054 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -132.339788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.339788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.339788 (E_RNA) where: Base-Base interactions energy: -60.785 where: short stacking energy: -50.333 Base-Backbone interact. energy: -0.114 local terms energy: -71.440125 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -6.049 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: 66 Temperature: 1.300000 Total energy: -129.155258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.155258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.155258 (E_RNA) where: Base-Base interactions energy: -49.228 where: short stacking energy: -33.305 Base-Backbone interact. energy: -0.405 local terms energy: -79.522205 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -103.263174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.263174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.263174 (E_RNA) where: Base-Base interactions energy: -28.022 where: short stacking energy: -27.735 Base-Backbone interact. energy: -1.117 local terms energy: -74.123732 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: 2.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -396.532132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.532132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532132 (E_RNA) where: Base-Base interactions energy: -262.735 where: short stacking energy: -111.584 Base-Backbone interact. energy: 0.074 local terms energy: -133.870873 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -378.936607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.936607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.936607 (E_RNA) where: Base-Base interactions energy: -258.695 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.010 local terms energy: -120.231460 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -319.638655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.638655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.638655 (E_RNA) where: Base-Base interactions energy: -214.409 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.247 local terms energy: -104.982370 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.692 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -370.230413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.230413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.230413 (E_RNA) where: Base-Base interactions energy: -254.393 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.133 local terms energy: -115.703854 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -358.615062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.615062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.615062 (E_RNA) where: Base-Base interactions energy: -245.167 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.260 local terms energy: -113.187489 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -290.136868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.136868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.136868 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -81.826 Base-Backbone interact. energy: -0.590 local terms energy: -97.145803 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -230.110670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.110670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.110670 (E_RNA) where: Base-Base interactions energy: -134.332 where: short stacking energy: -67.142 Base-Backbone interact. energy: -1.096 local terms energy: -94.682501 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.611 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -132.478014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.478014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.478014 (E_RNA) where: Base-Base interactions energy: -52.709 where: short stacking energy: -52.022 Base-Backbone interact. energy: -1.089 local terms energy: -78.680350 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -14.598 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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -111.009324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.009324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.009324 (E_RNA) where: Base-Base interactions energy: -42.034 where: short stacking energy: -41.503 Base-Backbone interact. energy: 0.024 local terms energy: -68.999932 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -1.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -112.455574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.455574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.455574 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -45.070 Base-Backbone interact. energy: 1.322 local terms energy: -68.364213 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -395.358717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.358717 (E_RNA) where: Base-Base interactions energy: -263.327 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.419 local terms energy: -131.613611 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.360 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -392.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.589023 (E_RNA) where: Base-Base interactions energy: -267.252 where: short stacking energy: -123.614 Base-Backbone interact. energy: -0.107 local terms energy: -125.230226 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -383.012022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.012022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.012022 (E_RNA) where: Base-Base interactions energy: -258.049 where: short stacking energy: -118.418 Base-Backbone interact. energy: -0.308 local terms energy: -124.655316 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -298.765394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.765394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.765394 (E_RNA) where: Base-Base interactions energy: -203.181 where: short stacking energy: -85.711 Base-Backbone interact. energy: 0.622 local terms energy: -96.206493 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -19.968 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: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -362.061085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061085 (E_RNA) where: Base-Base interactions energy: -248.091 where: short stacking energy: -107.813 Base-Backbone interact. energy: -0.006 local terms energy: -113.964627 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -16.022 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: 68 Temperature: 1.150000 Total energy: -313.327732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.327732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.327732 (E_RNA) where: Base-Base interactions energy: -199.422 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.698 local terms energy: -113.208662 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -17.294 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: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -251.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.925712 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.160 local terms energy: -84.580647 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -137.948953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.948953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.948953 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -41.917 Base-Backbone interact. energy: -0.125 local terms energy: -72.071343 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -113.724395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.724395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.724395 (E_RNA) where: Base-Base interactions energy: -37.644 where: short stacking energy: -37.097 Base-Backbone interact. energy: -0.381 local terms energy: -75.698828 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -17.576 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -101.625742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.625742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.625742 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -27.807 Base-Backbone interact. energy: 0.083 local terms energy: -58.270393 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: 7.374 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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -390.920448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920448 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.442 local terms energy: -128.051084 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -384.283175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.283175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.283175 (E_RNA) where: Base-Base interactions energy: -265.627 where: short stacking energy: -122.377 Base-Backbone interact. energy: -0.034 local terms energy: -118.622551 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -378.262671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.262671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.262671 (E_RNA) where: Base-Base interactions energy: -254.689 where: short stacking energy: -111.297 Base-Backbone interact. energy: -0.019 local terms energy: -123.554381 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -374.116853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.116853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.116853 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.050 local terms energy: -114.649581 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -280.639289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.639289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.639289 (E_RNA) where: Base-Base interactions energy: -187.657 where: short stacking energy: -70.232 Base-Backbone interact. energy: -0.400 local terms energy: -92.581562 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -292.872128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.872128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.872128 (E_RNA) where: Base-Base interactions energy: -200.375 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.293 local terms energy: -92.204331 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -277.290627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.290627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.290627 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -77.453 Base-Backbone interact. energy: -1.682 local terms energy: -102.098320 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -20.891 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -128.169590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.169590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.169590 (E_RNA) where: Base-Base interactions energy: -49.372 where: short stacking energy: -43.825 Base-Backbone interact. energy: 2.325 local terms energy: -81.122390 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -3.664 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -115.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.062474 (E_RNA) where: Base-Base interactions energy: -37.279 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.130 local terms energy: -77.654086 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -124.231883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.231883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.231883 (E_RNA) where: Base-Base interactions energy: -48.603 where: short stacking energy: -37.563 Base-Backbone interact. energy: -0.559 local terms energy: -75.068962 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -392.727928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.727928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727928 (E_RNA) where: Base-Base interactions energy: -267.750 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.001 local terms energy: -124.976621 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -378.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.627600 (E_RNA) where: Base-Base interactions energy: -254.729 where: short stacking energy: -105.309 Base-Backbone interact. energy: -0.685 local terms energy: -123.213682 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -379.052781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.052781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.052781 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.001 local terms energy: -121.674974 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -372.917431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.917431 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -115.363 Base-Backbone interact. energy: 0.526 local terms energy: -114.364695 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -318.685878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.685878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.685878 (E_RNA) where: Base-Base interactions energy: -207.142 where: short stacking energy: -85.884 Base-Backbone interact. energy: -1.278 local terms energy: -110.265811 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -278.180388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.180388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.180388 (E_RNA) where: Base-Base interactions energy: -182.939 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.417 local terms energy: -94.824111 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -284.992075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.992075 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -77.271 Base-Backbone interact. energy: 1.994 local terms energy: -93.350305 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -127.070421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.070421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.070421 (E_RNA) where: Base-Base interactions energy: -53.045 where: short stacking energy: -27.484 Base-Backbone interact. energy: -0.219 local terms energy: -73.806030 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -15.440 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -106.976530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.976530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976530 (E_RNA) where: Base-Base interactions energy: -42.485 where: short stacking energy: -25.659 Base-Backbone interact. energy: -0.313 local terms energy: -64.178388 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: 4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -106.378926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.378926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.378926 (E_RNA) where: Base-Base interactions energy: -43.826 where: short stacking energy: -39.298 Base-Backbone interact. energy: 1.022 local terms energy: -63.574241 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -9.544 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -392.667080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.667080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.667080 (E_RNA) where: Base-Base interactions energy: -258.238 where: short stacking energy: -117.956 Base-Backbone interact. energy: -1.124 local terms energy: -133.305054 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.706 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: 71 Temperature: 0.950000 Total energy: -381.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655710 (E_RNA) where: Base-Base interactions energy: -261.414 where: short stacking energy: -111.783 Base-Backbone interact. energy: 1.883 local terms energy: -122.124677 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -30.589 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: 71 Temperature: 1.000000 Total energy: -379.857036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.857036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.857036 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -122.091 Base-Backbone interact. energy: -0.096 local terms energy: -126.263527 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.147 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: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -336.353472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.353472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.353472 (E_RNA) where: Base-Base interactions energy: -227.107 where: short stacking energy: -98.702 Base-Backbone interact. energy: -0.838 local terms energy: -108.408569 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -367.786994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.786994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.786994 (E_RNA) where: Base-Base interactions energy: -265.695 where: short stacking energy: -112.507 Base-Backbone interact. energy: -0.039 local terms energy: -102.052406 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -302.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.292559 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -92.786 Base-Backbone interact. energy: -0.013 local terms energy: -101.605262 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -273.030655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.030655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.030655 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.550 local terms energy: -91.202213 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -122.415746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.415746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.415746 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -43.498 Base-Backbone interact. energy: -0.073 local terms energy: -76.877713 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -4.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -105.588979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.588979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.588979 (E_RNA) where: Base-Base interactions energy: -33.252 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.352 local terms energy: -71.984284 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -105.858477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.858477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.858477 (E_RNA) where: Base-Base interactions energy: -39.642 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.025 local terms energy: -66.191560 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -398.086251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.086251 (E_RNA) where: Base-Base interactions energy: -272.674 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.747 local terms energy: -124.665674 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -378.458235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.458235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.458235 (E_RNA) where: Base-Base interactions energy: -252.431 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.248 local terms energy: -125.779459 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -380.885504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.885504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.885504 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.001 local terms energy: -115.426175 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -326.571137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.571137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.571137 (E_RNA) where: Base-Base interactions energy: -217.033 where: short stacking energy: -85.088 Base-Backbone interact. energy: -0.706 local terms energy: -108.831323 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.483 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -366.165964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.165964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.165964 (E_RNA) where: Base-Base interactions energy: -246.669 where: short stacking energy: -114.329 Base-Backbone interact. energy: 0.615 local terms energy: -120.111617 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -15.590 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -294.217586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.217586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217586 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.318 local terms energy: -96.191768 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -296.737013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737013 (E_RNA) where: Base-Base interactions energy: -191.319 where: short stacking energy: -86.261 Base-Backbone interact. energy: 0.173 local terms energy: -105.591278 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -26.616 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: 72 Temperature: 1.250000 Total energy: -125.259258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.259258 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -50.554 Base-Backbone interact. energy: -0.194 local terms energy: -64.121986 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -6.575 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -113.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.851426 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -38.497 Base-Backbone interact. energy: 0.056 local terms energy: -72.845639 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -112.495486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.495486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.495486 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -22.926 Base-Backbone interact. energy: 0.182 local terms energy: -56.154994 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: 2.037 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -391.180229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.180229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.180229 (E_RNA) where: Base-Base interactions energy: -269.405 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.031 local terms energy: -121.744146 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -380.046580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046580 (E_RNA) where: Base-Base interactions energy: -263.250 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.875 local terms energy: -115.921789 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -380.046016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046016 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -120.472 Base-Backbone interact. energy: -1.359 local terms energy: -121.973351 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -378.271184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.271184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.271184 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -120.105 Base-Backbone interact. energy: -0.254 local terms energy: -113.378774 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -17.693 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -332.931912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.931912 (E_RNA) where: Base-Base interactions energy: -225.638 where: short stacking energy: -91.813 Base-Backbone interact. energy: 0.713 local terms energy: -108.006684 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -283.333270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.333270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.333270 (E_RNA) where: Base-Base interactions energy: -174.153 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.917 local terms energy: -108.262371 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -291.847030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.847030 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.229 local terms energy: -102.853759 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -106.331686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.331686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331686 (E_RNA) where: Base-Base interactions energy: -35.092 where: short stacking energy: -28.082 Base-Backbone interact. energy: -0.186 local terms energy: -71.054092 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: 4.830 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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -115.953132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.953132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.953132 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.731 local terms energy: -75.619796 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -108.939399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.939399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.939399 (E_RNA) where: Base-Base interactions energy: -46.650 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.272 local terms energy: -62.017495 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: 4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -394.749473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.749473 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -112.693 Base-Backbone interact. energy: -0.012 local terms energy: -130.382858 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -388.330512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330512 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -116.608 Base-Backbone interact. energy: -1.037 local terms energy: -123.561875 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -18.926 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -380.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185283 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.645 local terms energy: -121.485127 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.702 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: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -365.371084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.371084 (E_RNA) where: Base-Base interactions energy: -250.291 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.118 local terms energy: -114.962064 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -308.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.964988 (E_RNA) where: Base-Base interactions energy: -220.412 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.240 local terms energy: -88.313210 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -321.470174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470174 (E_RNA) where: Base-Base interactions energy: -214.344 where: short stacking energy: -88.495 Base-Backbone interact. energy: -0.255 local terms energy: -106.871173 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -295.708076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.708076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.708076 (E_RNA) where: Base-Base interactions energy: -205.139 where: short stacking energy: -82.616 Base-Backbone interact. energy: 0.059 local terms energy: -90.627969 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -115.173451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.173451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.173451 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -41.372 Base-Backbone interact. energy: -0.441 local terms energy: -66.339627 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -107.365351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.365351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.365351 (E_RNA) where: Base-Base interactions energy: -45.322 where: short stacking energy: -40.547 Base-Backbone interact. energy: -0.241 local terms energy: -61.802312 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -114.374552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374552 (E_RNA) where: Base-Base interactions energy: -50.068 where: short stacking energy: -44.996 Base-Backbone interact. energy: 0.548 local terms energy: -64.854895 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -385.828740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.828740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.828740 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.010 local terms energy: -131.400374 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -379.597899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.597899 (E_RNA) where: Base-Base interactions energy: -256.074 where: short stacking energy: -112.540 Base-Backbone interact. energy: -0.090 local terms energy: -123.434006 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.573 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -375.319838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.319838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.319838 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.304 local terms energy: -113.068009 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -311.857194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.857194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.857194 (E_RNA) where: Base-Base interactions energy: -204.585 where: short stacking energy: -96.411 Base-Backbone interact. energy: -0.372 local terms energy: -106.900900 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -364.446451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.446451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.446451 (E_RNA) where: Base-Base interactions energy: -251.386 where: short stacking energy: -107.477 Base-Backbone interact. energy: -0.484 local terms energy: -112.576697 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -315.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.794292 (E_RNA) where: Base-Base interactions energy: -219.994 where: short stacking energy: -95.248 Base-Backbone interact. energy: -0.162 local terms energy: -95.637748 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -280.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.430950 (E_RNA) where: Base-Base interactions energy: -190.830 where: short stacking energy: -75.319 Base-Backbone interact. energy: -0.322 local terms energy: -89.279089 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -112.947263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.947263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.947263 (E_RNA) where: Base-Base interactions energy: -39.606 where: short stacking energy: -33.230 Base-Backbone interact. energy: 0.288 local terms energy: -73.629735 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -110.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.712631 (E_RNA) where: Base-Base interactions energy: -33.832 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.060 local terms energy: -76.820177 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -115.783313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783313 (E_RNA) where: Base-Base interactions energy: -54.307 where: short stacking energy: -37.746 Base-Backbone interact. energy: -1.591 local terms energy: -59.884750 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 1.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -387.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.239413 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -115.994 Base-Backbone interact. energy: -0.134 local terms energy: -123.876366 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -389.748186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.748186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.748186 (E_RNA) where: Base-Base interactions energy: -260.897 where: short stacking energy: -115.097 Base-Backbone interact. energy: -0.011 local terms energy: -128.840074 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.286 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -380.334657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.334657 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -115.258 Base-Backbone interact. energy: -0.450 local terms energy: -120.076370 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -314.613619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.613619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.613619 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.357 local terms energy: -105.821410 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -18.496 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: 76 Temperature: 1.100000 Total energy: -358.813724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.813724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.813724 (E_RNA) where: Base-Base interactions energy: -236.188 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.003 local terms energy: -122.622929 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -318.226967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226967 (E_RNA) where: Base-Base interactions energy: -217.763 where: short stacking energy: -87.645 Base-Backbone interact. energy: -1.898 local terms energy: -98.566313 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -281.954011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.954011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.954011 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -87.362 Base-Backbone interact. energy: -0.333 local terms energy: -98.518893 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -122.526596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.526596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.526596 (E_RNA) where: Base-Base interactions energy: -45.768 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.225 local terms energy: -76.533142 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -115.627890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627890 (E_RNA) where: Base-Base interactions energy: -38.757 where: short stacking energy: -33.235 Base-Backbone interact. energy: -0.403 local terms energy: -76.467772 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -9.582 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -105.679550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.679550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679550 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.220 local terms energy: -67.263894 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -383.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379561 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -112.702 Base-Backbone interact. energy: -0.704 local terms energy: -126.017719 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -387.241933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.241933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.241933 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -112.851 Base-Backbone interact. energy: -0.633 local terms energy: -128.510079 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -380.503289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.503289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.503289 (E_RNA) where: Base-Base interactions energy: -260.711 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.003 local terms energy: -119.789225 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.906 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -388.505137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.505137 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.640 local terms energy: -127.049060 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -293.314922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.314922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.314922 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -82.522 Base-Backbone interact. energy: 0.014 local terms energy: -88.429645 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -296.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636445 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.687 local terms energy: -101.927060 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -16.353 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -285.191509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.191509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.191509 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.076 local terms energy: -103.080089 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -24.239 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -131.458500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.458500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.458500 (E_RNA) where: Base-Base interactions energy: -56.133 where: short stacking energy: -34.159 Base-Backbone interact. energy: 0.675 local terms energy: -76.000668 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 6.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -118.035405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.035405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.035405 (E_RNA) where: Base-Base interactions energy: -47.317 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.097 local terms energy: -70.621432 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -108.893670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.893670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.893670 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -18.562 Base-Backbone interact. energy: -1.023 local terms energy: -64.340350 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -11.346 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: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -394.543304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.543304 (E_RNA) where: Base-Base interactions energy: -259.695 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.008 local terms energy: -134.840162 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -20.613 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -397.327027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.327027 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -123.301 Base-Backbone interact. energy: -0.085 local terms energy: -133.425837 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.599 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: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -382.935091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.935091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.935091 (E_RNA) where: Base-Base interactions energy: -261.477 where: short stacking energy: -119.996 Base-Backbone interact. energy: -0.501 local terms energy: -120.957892 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -359.116163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116163 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -105.720 Base-Backbone interact. energy: -0.871 local terms energy: -109.868283 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -29.691 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: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -303.448301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.448301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.448301 (E_RNA) where: Base-Base interactions energy: -206.333 where: short stacking energy: -86.323 Base-Backbone interact. energy: -1.648 local terms energy: -95.467530 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -265.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.661752 (E_RNA) where: Base-Base interactions energy: -172.183 where: short stacking energy: -72.408 Base-Backbone interact. energy: 1.232 local terms energy: -94.709987 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -14.650 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -260.881840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.881840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.881840 (E_RNA) where: Base-Base interactions energy: -171.444 where: short stacking energy: -68.732 Base-Backbone interact. energy: -1.437 local terms energy: -88.001538 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -15.179 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -114.680511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.680511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.680511 (E_RNA) where: Base-Base interactions energy: -54.901 where: short stacking energy: -37.443 Base-Backbone interact. energy: -0.691 local terms energy: -59.088740 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -113.815114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815114 (E_RNA) where: Base-Base interactions energy: -45.195 where: short stacking energy: -41.559 Base-Backbone interact. energy: -0.062 local terms energy: -68.558394 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.759 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -103.691847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.691847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.691847 (E_RNA) where: Base-Base interactions energy: -39.677 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.161 local terms energy: -63.853319 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -393.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.864360 (E_RNA) where: Base-Base interactions energy: -262.963 where: short stacking energy: -125.068 Base-Backbone interact. energy: -0.127 local terms energy: -130.774341 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.530 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -385.437755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437755 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.002 local terms energy: -119.070088 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -364.325401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.325401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.325401 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -105.292 Base-Backbone interact. energy: 0.354 local terms energy: -113.674002 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -16.810 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -375.672753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.672753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.672753 (E_RNA) where: Base-Base interactions energy: -264.275 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.242 local terms energy: -111.155404 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -37.017 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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -310.421974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421974 (E_RNA) where: Base-Base interactions energy: -203.860 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.973 local terms energy: -105.588903 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -271.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.337265 (E_RNA) where: Base-Base interactions energy: -185.427 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.134 local terms energy: -85.776584 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -15.518 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -269.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.304819 (E_RNA) where: Base-Base interactions energy: -180.853 where: short stacking energy: -70.371 Base-Backbone interact. energy: -0.976 local terms energy: -87.476112 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -14.314 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -135.227724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.227724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.227724 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -62.944 Base-Backbone interact. energy: -0.009 local terms energy: -70.330905 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -113.912387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.912387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.912387 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -45.001 Base-Backbone interact. energy: 0.764 local terms energy: -61.663092 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -7.239 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -8.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -102.076690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.076690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.076690 (E_RNA) where: Base-Base interactions energy: -31.259 where: short stacking energy: -25.292 Base-Backbone interact. energy: 1.143 local terms energy: -71.960775 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: 0.719 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -391.847783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.847783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.847783 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -122.067 Base-Backbone interact. energy: -0.319 local terms energy: -127.867821 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -369.755962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.755962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.755962 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.284 local terms energy: -124.594003 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.337 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -376.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.895645 (E_RNA) where: Base-Base interactions energy: -252.427 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.669 local terms energy: -123.799421 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -35.536 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -365.717542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717542 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.121 local terms energy: -111.016013 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -311.952282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.952282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.952282 (E_RNA) where: Base-Base interactions energy: -206.396 where: short stacking energy: -87.609 Base-Backbone interact. energy: 0.192 local terms energy: -105.748627 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -13.545 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -313.649600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.649600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.649600 (E_RNA) where: Base-Base interactions energy: -219.048 where: short stacking energy: -87.950 Base-Backbone interact. energy: -0.138 local terms energy: -94.463766 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -258.111702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.111702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.111702 (E_RNA) where: Base-Base interactions energy: -165.517 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.295 local terms energy: -92.299249 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -16.770 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -136.661538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.661538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.661538 (E_RNA) where: Base-Base interactions energy: -58.425 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.142 local terms energy: -78.094590 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -122.036599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.036599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.036599 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.163 local terms energy: -75.404616 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -108.650459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.650459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.650459 (E_RNA) where: Base-Base interactions energy: -31.195 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.266 local terms energy: -77.189351 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -390.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.561249 (E_RNA) where: Base-Base interactions energy: -265.020 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.010 local terms energy: -125.531277 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -376.278612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.278612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278612 (E_RNA) where: Base-Base interactions energy: -252.204 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.528 local terms energy: -123.546949 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -371.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.126326 (E_RNA) where: Base-Base interactions energy: -258.099 where: short stacking energy: -110.830 Base-Backbone interact. energy: -0.113 local terms energy: -112.914378 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -31.295 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: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -367.853678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.853678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.853678 (E_RNA) where: Base-Base interactions energy: -256.588 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.072 local terms energy: -111.193733 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -315.943696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.943696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.943696 (E_RNA) where: Base-Base interactions energy: -210.703 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.672 local terms energy: -104.569007 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -305.947442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947442 (E_RNA) where: Base-Base interactions energy: -207.516 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.427 local terms energy: -98.004444 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.625 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -277.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.383398 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.445 local terms energy: -92.594454 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -119.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.331418 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.377 local terms energy: -77.560085 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -116.057164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.057164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.057164 (E_RNA) where: Base-Base interactions energy: -44.713 where: short stacking energy: -38.403 Base-Backbone interact. energy: 0.119 local terms energy: -71.463766 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -110.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.724594 (E_RNA) where: Base-Base interactions energy: -48.167 where: short stacking energy: -45.405 Base-Backbone interact. energy: -1.605 local terms energy: -60.952961 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -386.504098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.504098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.504098 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.237 local terms energy: -119.942600 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -372.555321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.555321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555321 (E_RNA) where: Base-Base interactions energy: -249.823 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.002 local terms energy: -122.730897 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -375.363092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.363092 (E_RNA) where: Base-Base interactions energy: -251.134 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.498 local terms energy: -123.731627 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -18.855 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -376.593103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593103 (E_RNA) where: Base-Base interactions energy: -264.902 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.125 local terms energy: -111.566205 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -319.920870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.920870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.920870 (E_RNA) where: Base-Base interactions energy: -212.102 where: short stacking energy: -84.753 Base-Backbone interact. energy: -0.047 local terms energy: -107.772048 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -310.711769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.711769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.711769 (E_RNA) where: Base-Base interactions energy: -211.782 where: short stacking energy: -90.521 Base-Backbone interact. energy: -1.071 local terms energy: -97.858686 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -12.226 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -273.217257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.217257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.217257 (E_RNA) where: Base-Base interactions energy: -176.129 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.790 local terms energy: -96.298291 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -118.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.353158 (E_RNA) where: Base-Base interactions energy: -49.726 where: short stacking energy: -44.335 Base-Backbone interact. energy: -0.513 local terms energy: -68.114013 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -112.932523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.932523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.932523 (E_RNA) where: Base-Base interactions energy: -46.996 where: short stacking energy: -44.624 Base-Backbone interact. energy: -0.195 local terms energy: -65.741963 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -112.933391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.933391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.933391 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -40.322 Base-Backbone interact. energy: -0.769 local terms energy: -69.544177 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -8.575 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -399.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.228840 (E_RNA) where: Base-Base interactions energy: -263.431 where: short stacking energy: -121.058 Base-Backbone interact. energy: -1.547 local terms energy: -134.250259 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -39.779 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -397.817751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.817751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.817751 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -118.623 Base-Backbone interact. energy: -0.414 local terms energy: -133.120543 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -378.215486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.215486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.215486 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -108.790 Base-Backbone interact. energy: -1.102 local terms energy: -129.724909 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -358.785635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.785635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.785635 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -106.217 Base-Backbone interact. energy: 1.536 local terms energy: -118.902887 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -307.046412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.046412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.046412 (E_RNA) where: Base-Base interactions energy: -204.946 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.820 local terms energy: -101.280271 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -19.717 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -302.036231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.036231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.036231 (E_RNA) where: Base-Base interactions energy: -203.253 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.823 local terms energy: -97.961007 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -272.015001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.015001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.015001 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -77.906 Base-Backbone interact. energy: 0.325 local terms energy: -77.752216 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -17.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -128.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.652511 (E_RNA) where: Base-Base interactions energy: -51.063 where: short stacking energy: -42.435 Base-Backbone interact. energy: -0.216 local terms energy: -77.373813 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -123.097811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.097811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.097811 (E_RNA) where: Base-Base interactions energy: -44.467 where: short stacking energy: -18.733 Base-Backbone interact. energy: -0.945 local terms energy: -77.685453 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -113.368687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.368687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.368687 (E_RNA) where: Base-Base interactions energy: -37.448 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.254 local terms energy: -75.665872 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -393.283544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.283544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.283544 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.060 local terms energy: -127.159913 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -391.002906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002906 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.636 local terms energy: -125.515692 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -376.976352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.976352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.976352 (E_RNA) where: Base-Base interactions energy: -257.213 where: short stacking energy: -108.975 Base-Backbone interact. energy: -0.220 local terms energy: -119.544116 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -15.871 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: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -384.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.261242 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.018 local terms energy: -122.156035 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -323.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.315382 (E_RNA) where: Base-Base interactions energy: -219.261 where: short stacking energy: -88.993 Base-Backbone interact. energy: 0.552 local terms energy: -104.606425 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -314.807283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.807283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.807283 (E_RNA) where: Base-Base interactions energy: -196.556 where: short stacking energy: -90.899 Base-Backbone interact. energy: -1.934 local terms energy: -116.317844 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -31.362 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -280.792040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.792040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.792040 (E_RNA) where: Base-Base interactions energy: -183.594 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.040 local terms energy: -97.157741 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -123.708342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708342 (E_RNA) where: Base-Base interactions energy: -47.450 where: short stacking energy: -40.666 Base-Backbone interact. energy: -0.241 local terms energy: -76.017312 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -121.312442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.312442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.312442 (E_RNA) where: Base-Base interactions energy: -52.534 where: short stacking energy: -42.560 Base-Backbone interact. energy: 1.828 local terms energy: -70.606919 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -1.995 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: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -108.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935813 (E_RNA) where: Base-Base interactions energy: -55.525 where: short stacking energy: -54.015 Base-Backbone interact. energy: -0.014 local terms energy: -53.396012 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -392.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.236667 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -121.845 Base-Backbone interact. energy: -0.501 local terms energy: -123.321682 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -386.377240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.377240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377240 (E_RNA) where: Base-Base interactions energy: -276.234 where: short stacking energy: -119.696 Base-Backbone interact. energy: 2.029 local terms energy: -112.171944 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -379.466445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.466445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.466445 (E_RNA) where: Base-Base interactions energy: -248.644 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.001 local terms energy: -130.821003 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.271 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -347.273867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.273867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.273867 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.462 local terms energy: -106.315620 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -18.316 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -370.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.566990 (E_RNA) where: Base-Base interactions energy: -252.564 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.008 local terms energy: -117.995224 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -290.848586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.848586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.848586 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -80.248 Base-Backbone interact. energy: 1.243 local terms energy: -92.827465 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -16.099 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -304.860134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.860134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.860134 (E_RNA) where: Base-Base interactions energy: -200.545 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.205 local terms energy: -104.110193 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -123.233475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.233475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.233475 (E_RNA) where: Base-Base interactions energy: -56.285 where: short stacking energy: -25.407 Base-Backbone interact. energy: 1.507 local terms energy: -68.456038 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -121.921884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.921884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.921884 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -35.436 Base-Backbone interact. energy: -0.135 local terms energy: -76.793767 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -8.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -107.539799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.539799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.539799 (E_RNA) where: Base-Base interactions energy: -39.058 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.092 local terms energy: -68.390650 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -395.104160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.104160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.104160 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -118.695 Base-Backbone interact. energy: -0.007 local terms energy: -124.124130 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -391.086996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.086996 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -123.268 Base-Backbone interact. energy: -0.111 local terms energy: -119.247476 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -374.387028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387028 (E_RNA) where: Base-Base interactions energy: -252.368 where: short stacking energy: -113.204 Base-Backbone interact. energy: -0.122 local terms energy: -121.897148 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -341.857725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.857725 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -96.171 Base-Backbone interact. energy: 1.244 local terms energy: -113.950014 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -15.808 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: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -376.432559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.432559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.432559 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -112.882 Base-Backbone interact. energy: -0.080 local terms energy: -116.969688 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -291.645635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.645635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.645635 (E_RNA) where: Base-Base interactions energy: -194.194 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.211 local terms energy: -97.240905 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -295.061398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061398 (E_RNA) where: Base-Base interactions energy: -188.924 where: short stacking energy: -89.253 Base-Backbone interact. energy: -0.260 local terms energy: -105.877540 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -141.762005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.762005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.762005 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -35.304 Base-Backbone interact. energy: 0.575 local terms energy: -73.069075 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -2.325 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: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -105.812040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.812040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.812040 (E_RNA) where: Base-Base interactions energy: -45.573 where: short stacking energy: -35.914 Base-Backbone interact. energy: 1.615 local terms energy: -61.854004 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -105.612769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.612769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.612769 (E_RNA) where: Base-Base interactions energy: -25.434 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.531 local terms energy: -79.647850 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -391.133124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.133124 (E_RNA) where: Base-Base interactions energy: -268.282 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.169 local terms energy: -122.682361 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -383.892506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.892506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.892506 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.014 local terms energy: -121.888777 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.145 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -375.188319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.188319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.188319 (E_RNA) where: Base-Base interactions energy: -254.271 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.417 local terms energy: -120.499626 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -363.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.222699 (E_RNA) where: Base-Base interactions energy: -247.611 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.097 local terms energy: -115.514423 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -319.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.802920 (E_RNA) where: Base-Base interactions energy: -223.060 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.317 local terms energy: -96.426027 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -299.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.648912 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -75.211 Base-Backbone interact. energy: -0.411 local terms energy: -92.585158 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -15.477 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: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -258.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.196782 (E_RNA) where: Base-Base interactions energy: -154.315 where: short stacking energy: -71.927 Base-Backbone interact. energy: -1.232 local terms energy: -102.650123 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -134.004772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.004772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.004772 (E_RNA) where: Base-Base interactions energy: -62.220 where: short stacking energy: -37.288 Base-Backbone interact. energy: 0.635 local terms energy: -72.419145 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -4.401 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -157.355672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.355672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.355672 (E_RNA) where: Base-Base interactions energy: -82.534 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.340 local terms energy: -74.482121 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -8.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -115.936396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.936396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.936396 (E_RNA) where: Base-Base interactions energy: -53.164 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.197 local terms energy: -62.575637 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -390.920792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920792 (E_RNA) where: Base-Base interactions energy: -267.234 where: short stacking energy: -116.777 Base-Backbone interact. energy: 1.121 local terms energy: -124.808086 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -37.059 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: 88 Temperature: 0.950000 Total energy: -390.965752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.965752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.965752 (E_RNA) where: Base-Base interactions energy: -269.145 where: short stacking energy: -119.721 Base-Backbone interact. energy: -0.561 local terms energy: -121.259328 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -372.735769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.735769 (E_RNA) where: Base-Base interactions energy: -252.958 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.294 local terms energy: -119.483477 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -363.507683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.507683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.507683 (E_RNA) where: Base-Base interactions energy: -246.817 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.184 local terms energy: -116.506946 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -300.247943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.247943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.247943 (E_RNA) where: Base-Base interactions energy: -199.288 where: short stacking energy: -73.228 Base-Backbone interact. energy: -1.559 local terms energy: -99.400785 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -19.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -328.475361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.475361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.475361 (E_RNA) where: Base-Base interactions energy: -227.444 where: short stacking energy: -90.043 Base-Backbone interact. energy: -0.537 local terms energy: -100.494461 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.106 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -261.356184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.356184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.356184 (E_RNA) where: Base-Base interactions energy: -160.591 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.970 local terms energy: -99.795106 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -19.344 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: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -138.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.495255 (E_RNA) where: Base-Base interactions energy: -58.111 where: short stacking energy: -53.871 Base-Backbone interact. energy: -0.025 local terms energy: -80.359592 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -152.201839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201839 (E_RNA) where: Base-Base interactions energy: -71.640 where: short stacking energy: -37.755 Base-Backbone interact. energy: -0.425 local terms energy: -80.136164 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -106.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505652 (E_RNA) where: Base-Base interactions energy: -31.061 where: short stacking energy: -19.227 Base-Backbone interact. energy: -0.429 local terms energy: -75.015713 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -5.131 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: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -392.612746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.612746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.612746 (E_RNA) where: Base-Base interactions energy: -265.099 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.002 local terms energy: -127.511212 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -385.067497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.067497 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -124.732 Base-Backbone interact. energy: -0.161 local terms energy: -125.497165 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -37.026 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: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -366.298827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.298827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.298827 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -104.523 Base-Backbone interact. energy: -0.079 local terms energy: -113.710552 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -361.461816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.461816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.461816 (E_RNA) where: Base-Base interactions energy: -248.276 where: short stacking energy: -110.368 Base-Backbone interact. energy: -0.082 local terms energy: -113.103998 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -18.643 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -278.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.559870 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.564 local terms energy: -91.467529 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -322.079640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.079640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.079640 (E_RNA) where: Base-Base interactions energy: -225.672 where: short stacking energy: -84.682 Base-Backbone interact. energy: 0.120 local terms energy: -96.527231 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -25.546 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -254.767298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.767298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.767298 (E_RNA) where: Base-Base interactions energy: -163.310 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.893 local terms energy: -90.564306 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -169.927849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.927849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.927849 (E_RNA) where: Base-Base interactions energy: -91.898 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.265 local terms energy: -77.765132 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.209 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -124.869014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.869014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.869014 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.074 local terms energy: -72.320189 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -109.959057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.959057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.959057 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -32.879 Base-Backbone interact. energy: -0.088 local terms energy: -65.656258 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -397.251446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.251446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.251446 (E_RNA) where: Base-Base interactions energy: -274.022 where: short stacking energy: -121.823 Base-Backbone interact. energy: -0.001 local terms energy: -123.228636 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -390.801288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.801288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.801288 (E_RNA) where: Base-Base interactions energy: -269.254 where: short stacking energy: -114.540 Base-Backbone interact. energy: -0.787 local terms energy: -120.761008 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -375.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.282656 (E_RNA) where: Base-Base interactions energy: -250.822 where: short stacking energy: -112.636 Base-Backbone interact. energy: 0.648 local terms energy: -125.108691 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -356.687507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.687507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687507 (E_RNA) where: Base-Base interactions energy: -242.426 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.203 local terms energy: -114.057742 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -31.323 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -339.972844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.972844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.972844 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.869 local terms energy: -100.838667 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -284.105331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.105331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105331 (E_RNA) where: Base-Base interactions energy: -178.484 where: short stacking energy: -80.115 Base-Backbone interact. energy: -0.869 local terms energy: -104.752502 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -16.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -238.093787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.093787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.093787 (E_RNA) where: Base-Base interactions energy: -157.518 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.135 local terms energy: -80.441064 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -12.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -127.385576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.385576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.385576 (E_RNA) where: Base-Base interactions energy: -53.756 where: short stacking energy: -53.756 Base-Backbone interact. energy: -0.066 local terms energy: -73.563067 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -113.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027194 (E_RNA) where: Base-Base interactions energy: -45.065 where: short stacking energy: -34.380 Base-Backbone interact. energy: -1.184 local terms energy: -66.778004 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: 3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -115.362363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.362363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.362363 (E_RNA) where: Base-Base interactions energy: -49.544 where: short stacking energy: -32.766 Base-Backbone interact. energy: -0.711 local terms energy: -65.107641 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 0.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -387.362717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.362717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.362717 (E_RNA) where: Base-Base interactions energy: -265.809 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.670 local terms energy: -120.883548 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -385.909518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.909518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.909518 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.000 local terms energy: -121.924531 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -386.268008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.268008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.268008 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -120.577 Base-Backbone interact. energy: -0.813 local terms energy: -128.818419 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -380.020177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.020177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.020177 (E_RNA) where: Base-Base interactions energy: -262.154 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.002 local terms energy: -117.864175 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -342.148439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.148439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.148439 (E_RNA) where: Base-Base interactions energy: -236.740 where: short stacking energy: -88.509 Base-Backbone interact. energy: 0.197 local terms energy: -105.605020 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -295.719613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.719613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.719613 (E_RNA) where: Base-Base interactions energy: -194.968 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.075 local terms energy: -100.676871 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -21.613 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: 91 Temperature: 1.200000 Total energy: -254.046783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.046783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.046783 (E_RNA) where: Base-Base interactions energy: -153.453 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.408 local terms energy: -100.185792 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -124.075554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075554 (E_RNA) where: Base-Base interactions energy: -52.896 where: short stacking energy: -49.518 Base-Backbone interact. energy: -0.271 local terms energy: -70.908975 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -10.710 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: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -122.303239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.303239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.303239 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.422 local terms energy: -74.554785 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -10.951 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -107.899533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.899533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899533 (E_RNA) where: Base-Base interactions energy: -44.701 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.582 local terms energy: -62.616940 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -6.252 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -397.690389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.690389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.690389 (E_RNA) where: Base-Base interactions energy: -267.530 where: short stacking energy: -124.101 Base-Backbone interact. energy: -0.007 local terms energy: -130.153613 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -396.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.763781 (E_RNA) where: Base-Base interactions energy: -273.202 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.732 local terms energy: -122.830418 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -385.702788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.702788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.702788 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -124.767 Base-Backbone interact. energy: -0.024 local terms energy: -124.485938 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -39.426 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -371.007952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.007952 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.003 local terms energy: -121.210845 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -333.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.113395 (E_RNA) where: Base-Base interactions energy: -222.035 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.567 local terms energy: -110.511578 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -296.003877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.003877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.003877 (E_RNA) where: Base-Base interactions energy: -197.788 where: short stacking energy: -79.873 Base-Backbone interact. energy: -0.626 local terms energy: -97.589954 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -242.821165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.821165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.821165 (E_RNA) where: Base-Base interactions energy: -156.271 where: short stacking energy: -66.432 Base-Backbone interact. energy: -0.879 local terms energy: -85.671257 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.466 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: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -111.024214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.024214 (E_RNA) where: Base-Base interactions energy: -37.196 where: short stacking energy: -27.012 Base-Backbone interact. energy: -0.132 local terms energy: -73.695574 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -119.320851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.320851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.320851 (E_RNA) where: Base-Base interactions energy: -40.455 where: short stacking energy: -37.092 Base-Backbone interact. energy: -0.443 local terms energy: -78.423603 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -115.097515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097515 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.188 local terms energy: -78.246840 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -402.957991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.957991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.957991 (E_RNA) where: Base-Base interactions energy: -267.404 where: short stacking energy: -123.422 Base-Backbone interact. energy: -0.054 local terms energy: -135.499574 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -384.104335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104335 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.377 local terms energy: -122.098570 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -372.898446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.898446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.898446 (E_RNA) where: Base-Base interactions energy: -254.342 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.004 local terms energy: -118.552181 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -367.445826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.445826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.445826 (E_RNA) where: Base-Base interactions energy: -253.843 where: short stacking energy: -112.267 Base-Backbone interact. energy: -0.367 local terms energy: -113.235839 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.798 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -339.769773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769773 (E_RNA) where: Base-Base interactions energy: -234.011 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.026 local terms energy: -105.733079 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -32.735 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: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -250.840115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.840115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.840115 (E_RNA) where: Base-Base interactions energy: -162.013 where: short stacking energy: -64.479 Base-Backbone interact. energy: -0.863 local terms energy: -87.963743 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -13.209 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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -270.575258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.575258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.575258 (E_RNA) where: Base-Base interactions energy: -191.800 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.752 local terms energy: -78.023871 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -131.615114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.615114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.615114 (E_RNA) where: Base-Base interactions energy: -60.761 where: short stacking energy: -37.554 Base-Backbone interact. energy: -0.249 local terms energy: -70.605320 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -2.674 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: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -116.550750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.550750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.550750 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.491 local terms energy: -72.866631 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -108.917019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.917019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.917019 (E_RNA) where: Base-Base interactions energy: -37.578 where: short stacking energy: -32.961 Base-Backbone interact. energy: 0.710 local terms energy: -72.049332 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -392.536039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.536039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.536039 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -125.955 Base-Backbone interact. energy: -0.479 local terms energy: -131.908387 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -383.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669158 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.002 local terms energy: -130.533642 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -19.576 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -365.455508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.455508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.455508 (E_RNA) where: Base-Base interactions energy: -244.878 where: short stacking energy: -107.372 Base-Backbone interact. energy: -0.062 local terms energy: -120.515625 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -373.585060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.585060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.585060 (E_RNA) where: Base-Base interactions energy: -256.278 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.212 local terms energy: -117.095484 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -35.169 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -324.236084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.236084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.236084 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.792 local terms energy: -101.652000 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.783 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: 94 Temperature: 1.150000 Total energy: -292.472936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.472936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.472936 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.544 local terms energy: -91.475803 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -20.129 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: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -247.666498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666498 (E_RNA) where: Base-Base interactions energy: -158.868 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.402 local terms energy: -88.396826 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -131.117616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.117616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.117616 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -36.444 Base-Backbone interact. energy: -0.217 local terms energy: -90.786161 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -17.592 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: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -111.400739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400739 (E_RNA) where: Base-Base interactions energy: -44.427 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.224 local terms energy: -66.749598 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: 6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -103.127680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.127680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.127680 (E_RNA) where: Base-Base interactions energy: -23.273 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.391 local terms energy: -79.463079 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -400.205414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.205414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.205414 (E_RNA) where: Base-Base interactions energy: -270.904 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.040 local terms energy: -129.260828 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.605 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: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -396.634553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.634553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634553 (E_RNA) where: Base-Base interactions energy: -265.227 where: short stacking energy: -117.752 Base-Backbone interact. energy: -3.521 local terms energy: -127.886564 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -16.374 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: 95 Temperature: 1.000000 Total energy: -373.783747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.783747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.783747 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -111.256 Base-Backbone interact. energy: -1.353 local terms energy: -116.553812 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -16.604 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -382.811603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811603 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -110.816 Base-Backbone interact. energy: -0.042 local terms energy: -124.090761 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.849 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -320.920999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.920999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.920999 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -81.463 Base-Backbone interact. energy: -0.056 local terms energy: -103.794406 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -290.291968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.291968 (E_RNA) where: Base-Base interactions energy: -194.411 where: short stacking energy: -79.772 Base-Backbone interact. energy: -0.014 local terms energy: -95.867318 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -257.267148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.267148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.267148 (E_RNA) where: Base-Base interactions energy: -165.037 where: short stacking energy: -65.038 Base-Backbone interact. energy: -0.265 local terms energy: -91.965383 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -15.394 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -144.019990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.019990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.019990 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.111 local terms energy: -75.999166 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -112.466163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466163 (E_RNA) where: Base-Base interactions energy: -53.736 where: short stacking energy: -31.256 Base-Backbone interact. energy: -0.291 local terms energy: -58.438814 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -7.441 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -113.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.349112 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -36.656 Base-Backbone interact. energy: 1.423 local terms energy: -76.544328 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -393.580744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.580744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.580744 (E_RNA) where: Base-Base interactions energy: -273.261 where: short stacking energy: -128.133 Base-Backbone interact. energy: -0.592 local terms energy: -119.727678 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -374.722210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.722210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.722210 (E_RNA) where: Base-Base interactions energy: -251.500 where: short stacking energy: -116.335 Base-Backbone interact. energy: -1.199 local terms energy: -122.022497 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.834 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: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -379.957412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.957412 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -118.028 Base-Backbone interact. energy: -0.012 local terms energy: -125.880832 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -371.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.963534 (E_RNA) where: Base-Base interactions energy: -251.107 where: short stacking energy: -107.362 Base-Backbone interact. energy: -0.021 local terms energy: -120.835536 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.913 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: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -306.158271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158271 (E_RNA) where: Base-Base interactions energy: -198.620 where: short stacking energy: -78.348 Base-Backbone interact. energy: -0.217 local terms energy: -107.321529 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -313.298925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.298925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.298925 (E_RNA) where: Base-Base interactions energy: -217.266 where: short stacking energy: -80.640 Base-Backbone interact. energy: -0.503 local terms energy: -95.529970 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -22.196 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -262.028712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.028712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.028712 (E_RNA) where: Base-Base interactions energy: -165.811 where: short stacking energy: -72.145 Base-Backbone interact. energy: 1.271 local terms energy: -97.488769 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.272226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.272226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.272226 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -48.130 Base-Backbone interact. energy: -0.038 local terms energy: -77.939569 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -125.201021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.201021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.201021 (E_RNA) where: Base-Base interactions energy: -48.675 where: short stacking energy: -42.614 Base-Backbone interact. energy: 0.695 local terms energy: -77.220819 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -113.128698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.128698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128698 (E_RNA) where: Base-Base interactions energy: -34.593 where: short stacking energy: -17.246 Base-Backbone interact. energy: 1.453 local terms energy: -79.988642 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: 6.205 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: 97 Temperature: 0.900000 Total energy: -398.386261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.386261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.386261 (E_RNA) where: Base-Base interactions energy: -273.788 where: short stacking energy: -125.947 Base-Backbone interact. energy: 0.462 local terms energy: -125.061105 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -35.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -388.124400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.124400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.124400 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.818 local terms energy: -126.965487 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.340 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: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -373.515443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.515443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.515443 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.455 local terms energy: -112.367379 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -29.199 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: 97 Temperature: 1.050000 Total energy: -374.037498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.037498 (E_RNA) where: Base-Base interactions energy: -250.377 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.096 local terms energy: -123.564258 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -336.264105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.264105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.264105 (E_RNA) where: Base-Base interactions energy: -228.068 where: short stacking energy: -92.961 Base-Backbone interact. energy: -0.297 local terms energy: -107.899241 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -30.042 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -313.167066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.167066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167066 (E_RNA) where: Base-Base interactions energy: -204.680 where: short stacking energy: -83.159 Base-Backbone interact. energy: -1.035 local terms energy: -107.451856 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -14.036 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -257.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.347107 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.514 local terms energy: -94.868039 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -17.704 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -127.756616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.756616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.756616 (E_RNA) where: Base-Base interactions energy: -46.542 where: short stacking energy: -44.649 Base-Backbone interact. energy: 1.156 local terms energy: -82.371138 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -134.509102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.509102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.509102 (E_RNA) where: Base-Base interactions energy: -66.512 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.256 local terms energy: -67.740911 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -105.044708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.044708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.044708 (E_RNA) where: Base-Base interactions energy: -33.081 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.031 local terms energy: -71.932956 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -2.570 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -397.827605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.827605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.827605 (E_RNA) where: Base-Base interactions energy: -272.015 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.018 local terms energy: -125.795224 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -382.385024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.385024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.385024 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.001 local terms energy: -115.851019 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -377.106479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.106479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.106479 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.002 local terms energy: -119.047189 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -14.707 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -373.904462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.904462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.904462 (E_RNA) where: Base-Base interactions energy: -248.591 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.326 local terms energy: -124.986965 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -14.414 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -320.338422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.338422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.338422 (E_RNA) where: Base-Base interactions energy: -216.823 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.906 local terms energy: -102.609617 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -315.149155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.149155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.149155 (E_RNA) where: Base-Base interactions energy: -201.993 where: short stacking energy: -85.027 Base-Backbone interact. energy: -3.221 local terms energy: -109.935058 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -28.599 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -261.435399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.435399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.435399 (E_RNA) where: Base-Base interactions energy: -176.261 where: short stacking energy: -77.331 Base-Backbone interact. energy: 0.596 local terms energy: -85.771041 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -128.261994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.261994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.261994 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.234 local terms energy: -81.962011 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -10.996 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -116.478493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.478493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.478493 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.096 local terms energy: -74.893059 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -100.191004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.191004 (E_RNA) where: Base-Base interactions energy: -22.559 where: short stacking energy: -22.559 Base-Backbone interact. energy: -0.754 local terms energy: -76.877722 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -396.115485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.115485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.115485 (E_RNA) where: Base-Base interactions energy: -269.201 where: short stacking energy: -123.148 Base-Backbone interact. energy: -0.014 local terms energy: -126.901064 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.278 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -377.505619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.505619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.505619 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -110.233 Base-Backbone interact. energy: -0.920 local terms energy: -126.014225 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.236 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: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -372.764338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.764338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764338 (E_RNA) where: Base-Base interactions energy: -259.227 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.136 local terms energy: -113.401432 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -375.059705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059705 (E_RNA) where: Base-Base interactions energy: -253.597 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.002 local terms energy: -121.461530 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.385 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: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -318.899748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.899748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.899748 (E_RNA) where: Base-Base interactions energy: -220.694 where: short stacking energy: -92.395 Base-Backbone interact. energy: -0.041 local terms energy: -98.164332 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -274.879252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.879252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.879252 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.199 local terms energy: -87.836518 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -14.569 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: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -309.450545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.450545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.450545 (E_RNA) where: Base-Base interactions energy: -208.741 where: short stacking energy: -92.879 Base-Backbone interact. energy: -0.278 local terms energy: -100.432027 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -133.777526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.777526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.777526 (E_RNA) where: Base-Base interactions energy: -58.385 where: short stacking energy: -47.142 Base-Backbone interact. energy: 0.581 local terms energy: -75.973792 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -116.130513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.130513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.130513 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -31.342 Base-Backbone interact. energy: -0.190 local terms energy: -79.305153 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -18.185 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -109.653559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.653559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.653559 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -29.276 Base-Backbone interact. energy: -1.016 local terms energy: -67.110903 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -374.733428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.733428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.733428 (E_RNA) where: Base-Base interactions energy: -252.928 where: short stacking energy: -120.383 Base-Backbone interact. energy: -0.005 local terms energy: -121.800163 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -32.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -392.386142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.386142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.386142 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -120.463 Base-Backbone interact. energy: -0.096 local terms energy: -123.230626 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -33.770 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -386.134685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.134685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.134685 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.000 local terms energy: -118.304239 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -375.552901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.552901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.552901 (E_RNA) where: Base-Base interactions energy: -251.538 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.657 local terms energy: -123.358331 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -312.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.405774 (E_RNA) where: Base-Base interactions energy: -216.027 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.093 local terms energy: -96.286045 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -22.410 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -284.920146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.920146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.920146 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -82.985 Base-Backbone interact. energy: -0.136 local terms energy: -90.978985 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -304.806234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.806234 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -74.275 Base-Backbone interact. energy: -0.915 local terms energy: -101.275144 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -12.387 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -111.061111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061111 (E_RNA) where: Base-Base interactions energy: -24.735 where: short stacking energy: -24.735 Base-Backbone interact. energy: -1.363 local terms energy: -84.963351 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -132.318171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.318171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.318171 (E_RNA) where: Base-Base interactions energy: -62.527 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.946 local terms energy: -68.845537 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -2.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -103.235488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.235488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.235488 (E_RNA) where: Base-Base interactions energy: -38.649 where: short stacking energy: -32.874 Base-Backbone interact. energy: 0.307 local terms energy: -64.893552 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: 6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -378.251774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.251774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251774 (E_RNA) where: Base-Base interactions energy: -253.802 where: short stacking energy: -110.357 Base-Backbone interact. energy: -0.022 local terms energy: -124.427320 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -385.710235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.710235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.710235 (E_RNA) where: Base-Base interactions energy: -265.993 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.434 local terms energy: -119.282772 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -381.776833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776833 (E_RNA) where: Base-Base interactions energy: -265.365 where: short stacking energy: -113.034 Base-Backbone interact. energy: -0.017 local terms energy: -116.394966 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -333.870443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.870443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.870443 (E_RNA) where: Base-Base interactions energy: -229.132 where: short stacking energy: -82.354 Base-Backbone interact. energy: -0.923 local terms energy: -103.814997 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -366.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399128 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -110.942 Base-Backbone interact. energy: -0.013 local terms energy: -118.548260 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -315.385005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.385005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.385005 (E_RNA) where: Base-Base interactions energy: -210.897 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.003 local terms energy: -104.485350 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -29.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -261.459010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.459010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.459010 (E_RNA) where: Base-Base interactions energy: -178.020 where: short stacking energy: -77.314 Base-Backbone interact. energy: -0.757 local terms energy: -82.682223 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -117.028889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028889 (E_RNA) where: Base-Base interactions energy: -38.494 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.253 local terms energy: -78.282657 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -113.074431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.074431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.074431 (E_RNA) where: Base-Base interactions energy: -48.891 where: short stacking energy: -35.954 Base-Backbone interact. energy: -0.593 local terms energy: -63.590594 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -100.059546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.059546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.059546 (E_RNA) where: Base-Base interactions energy: -41.667 where: short stacking energy: -31.520 Base-Backbone interact. energy: 2.227 local terms energy: -60.619366 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -9.276 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: 3.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -394.018684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.018684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.018684 (E_RNA) where: Base-Base interactions energy: -263.420 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.000 local terms energy: -130.598174 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -380.447673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.447673 (E_RNA) where: Base-Base interactions energy: -254.926 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.139 local terms energy: -125.383094 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -384.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063930 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.528 local terms energy: -119.659048 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -334.976147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.976147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.976147 (E_RNA) where: Base-Base interactions energy: -224.783 where: short stacking energy: -92.088 Base-Backbone interact. energy: -0.197 local terms energy: -109.996603 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -366.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.575124 (E_RNA) where: Base-Base interactions energy: -249.865 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.575 local terms energy: -116.135237 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -32.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -326.044539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.044539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.044539 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -90.549 Base-Backbone interact. energy: -0.524 local terms energy: -111.474552 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.522 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: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -238.618921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.618921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.618921 (E_RNA) where: Base-Base interactions energy: -164.513 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.287 local terms energy: -73.818542 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -11.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -120.681307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.681307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681307 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -38.201 Base-Backbone interact. energy: -1.190 local terms energy: -80.307870 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -107.986282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986282 (E_RNA) where: Base-Base interactions energy: -42.335 where: short stacking energy: -39.292 Base-Backbone interact. energy: 2.206 local terms energy: -67.857121 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -106.909892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.909892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.909892 (E_RNA) where: Base-Base interactions energy: -31.075 where: short stacking energy: -27.149 Base-Backbone interact. energy: -1.252 local terms energy: -74.582074 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -397.347107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.347107 (E_RNA) where: Base-Base interactions energy: -272.610 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.001 local terms energy: -124.736764 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -382.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.262441 (E_RNA) where: Base-Base interactions energy: -256.265 where: short stacking energy: -116.804 Base-Backbone interact. energy: -0.682 local terms energy: -125.315345 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -371.016005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.016005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.016005 (E_RNA) where: Base-Base interactions energy: -249.790 where: short stacking energy: -114.456 Base-Backbone interact. energy: -0.468 local terms energy: -120.758735 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.469 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -368.960647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960647 (E_RNA) where: Base-Base interactions energy: -253.480 where: short stacking energy: -110.024 Base-Backbone interact. energy: -0.126 local terms energy: -115.353908 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -350.549050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549050 (E_RNA) where: Base-Base interactions energy: -240.806 where: short stacking energy: -102.111 Base-Backbone interact. energy: -1.306 local terms energy: -108.437050 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -29.533 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -314.714154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.714154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.714154 (E_RNA) where: Base-Base interactions energy: -216.615 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.326 local terms energy: -97.772799 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -22.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -160.116484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.116484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.116484 (E_RNA) where: Base-Base interactions energy: -85.859 where: short stacking energy: -43.780 Base-Backbone interact. energy: -0.755 local terms energy: -73.502435 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -3.569 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -121.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.827393 (E_RNA) where: Base-Base interactions energy: -51.407 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.278 local terms energy: -70.142482 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -116.452837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.452837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.452837 (E_RNA) where: Base-Base interactions energy: -52.519 where: short stacking energy: -39.910 Base-Backbone interact. energy: 0.216 local terms energy: -64.150168 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: 1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -111.639566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.639566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.639566 (E_RNA) where: Base-Base interactions energy: -47.666 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.084 local terms energy: -63.890324 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: 0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -400.339475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.339475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.339475 (E_RNA) where: Base-Base interactions energy: -274.161 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.090 local terms energy: -126.089081 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -385.799781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.799781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.799781 (E_RNA) where: Base-Base interactions energy: -269.886 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.173 local terms energy: -115.740447 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -380.149098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.149098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.149098 (E_RNA) where: Base-Base interactions energy: -256.460 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.292 local terms energy: -123.396968 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -372.096785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.096785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096785 (E_RNA) where: Base-Base interactions energy: -249.169 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.179 local terms energy: -122.748672 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -328.879015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.879015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.879015 (E_RNA) where: Base-Base interactions energy: -227.014 where: short stacking energy: -90.531 Base-Backbone interact. energy: -0.231 local terms energy: -101.633784 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -336.593517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.593517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.593517 (E_RNA) where: Base-Base interactions energy: -230.729 where: short stacking energy: -96.260 Base-Backbone interact. energy: -0.231 local terms energy: -105.633452 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -27.986 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -138.099624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.099624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.099624 (E_RNA) where: Base-Base interactions energy: -58.014 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.258 local terms energy: -79.827316 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -121.238530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.238530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.238530 (E_RNA) where: Base-Base interactions energy: -46.666 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.113 local terms energy: -74.459749 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: 4.421 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: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -107.182558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.182558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.182558 (E_RNA) where: Base-Base interactions energy: -35.889 where: short stacking energy: -32.069 Base-Backbone interact. energy: -0.200 local terms energy: -71.092841 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -112.463204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.463204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.463204 (E_RNA) where: Base-Base interactions energy: -56.918 where: short stacking energy: -36.137 Base-Backbone interact. energy: 0.868 local terms energy: -56.413468 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -5.717 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -389.862979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.862979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.862979 (E_RNA) where: Base-Base interactions energy: -259.872 where: short stacking energy: -117.593 Base-Backbone interact. energy: -1.019 local terms energy: -128.971015 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -38.858 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: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -380.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797948 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -112.773 Base-Backbone interact. energy: -0.012 local terms energy: -126.136786 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.311 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -379.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.370173 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.153 local terms energy: -122.763419 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.916 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -378.487393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.487393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487393 (E_RNA) where: Base-Base interactions energy: -257.466 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.005 local terms energy: -121.016592 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -335.510615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.510615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510615 (E_RNA) where: Base-Base interactions energy: -228.029 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.197 local terms energy: -107.284816 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -14.403 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -332.092177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.092177 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -89.108 Base-Backbone interact. energy: 0.995 local terms energy: -116.007924 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -128.506480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.506480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.506480 (E_RNA) where: Base-Base interactions energy: -47.800 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.218 local terms energy: -80.488431 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -137.817427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.817427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.817427 (E_RNA) where: Base-Base interactions energy: -56.466 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.850 local terms energy: -80.501566 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -128.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.904311 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -45.195 Base-Backbone interact. energy: -0.211 local terms energy: -81.374871 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -110.255145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.255145 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.902 local terms energy: -71.134336 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -10.820 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: 106 Temperature: 0.900000 Total energy: -386.499694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.499694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.499694 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -110.920 Base-Backbone interact. energy: 0.418 local terms energy: -124.221897 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -383.103969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.103969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.103969 (E_RNA) where: Base-Base interactions energy: -260.456 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.419 local terms energy: -122.228485 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -19.625 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -385.620884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.620884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.620884 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.019 local terms energy: -122.508579 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.964 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: 106 Temperature: 1.050000 Total energy: -375.450976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.450976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.450976 (E_RNA) where: Base-Base interactions energy: -251.136 where: short stacking energy: -109.137 Base-Backbone interact. energy: 0.328 local terms energy: -124.642644 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -329.342047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.342047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.342047 (E_RNA) where: Base-Base interactions energy: -225.610 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.400 local terms energy: -103.332606 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -333.626117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.626117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.626117 (E_RNA) where: Base-Base interactions energy: -238.754 where: short stacking energy: -97.317 Base-Backbone interact. energy: -0.098 local terms energy: -94.774051 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -134.788863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.788863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.788863 (E_RNA) where: Base-Base interactions energy: -56.014 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.381 local terms energy: -78.393689 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: 0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -128.172913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.172913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.172913 (E_RNA) where: Base-Base interactions energy: -56.845 where: short stacking energy: -39.788 Base-Backbone interact. energy: -0.332 local terms energy: -70.995469 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -117.209362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.209362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.209362 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -36.903 Base-Backbone interact. energy: 1.317 local terms energy: -73.775073 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -0.812 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -107.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.762002 (E_RNA) where: Base-Base interactions energy: -39.484 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.308 local terms energy: -67.969911 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -4.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -387.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.334078 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.009 local terms energy: -126.677563 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -387.321131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.321131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.321131 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -123.559 Base-Backbone interact. energy: -0.002 local terms energy: -127.280822 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -382.024185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024185 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.145 local terms energy: -123.755547 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -34.735 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: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -359.242340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.242340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242340 (E_RNA) where: Base-Base interactions energy: -234.393 where: short stacking energy: -110.099 Base-Backbone interact. energy: -0.159 local terms energy: -124.690451 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -335.381209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.381209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.381209 (E_RNA) where: Base-Base interactions energy: -216.130 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.436 local terms energy: -118.815597 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -30.339 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -336.299942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299942 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -96.880 Base-Backbone interact. energy: -1.040 local terms energy: -111.969297 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -117.433516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.433516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.433516 (E_RNA) where: Base-Base interactions energy: -47.301 where: short stacking energy: -40.748 Base-Backbone interact. energy: -0.508 local terms energy: -69.624486 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -0.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -126.762663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.762663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762663 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.619 local terms energy: -74.539990 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -125.371383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.371383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.371383 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -45.238 Base-Backbone interact. energy: -0.099 local terms energy: -80.033593 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -115.678234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.678234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.678234 (E_RNA) where: Base-Base interactions energy: -54.969 where: short stacking energy: -31.126 Base-Backbone interact. energy: 1.584 local terms energy: -62.293000 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -398.360790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.360790 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -121.237 Base-Backbone interact. energy: -1.760 local terms energy: -126.004913 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -383.221482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221482 (E_RNA) where: Base-Base interactions energy: -266.675 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.160 local terms energy: -116.387191 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -376.608068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.608068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608068 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.915 local terms energy: -120.176034 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -34.072 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: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -360.561792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561792 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.283 local terms energy: -114.695159 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -31.496 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: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -331.700947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.700947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.700947 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -88.890 Base-Backbone interact. energy: -0.690 local terms energy: -101.406543 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -320.849825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.849825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.849825 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -97.478 Base-Backbone interact. energy: 0.382 local terms energy: -100.525748 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -134.629775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.629775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.629775 (E_RNA) where: Base-Base interactions energy: -57.683 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.592 local terms energy: -76.354653 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -108.458570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.458570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.458570 (E_RNA) where: Base-Base interactions energy: -40.639 where: short stacking energy: -33.814 Base-Backbone interact. energy: -2.102 local terms energy: -65.718497 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: 1.536 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -112.902028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.902028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.902028 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -34.122 Base-Backbone interact. energy: -0.008 local terms energy: -78.771544 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -121.241766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.241766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.241766 (E_RNA) where: Base-Base interactions energy: -48.519 where: short stacking energy: -36.107 Base-Backbone interact. energy: -0.914 local terms energy: -71.808547 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: 1.929 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -395.790985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.790985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.790985 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -127.778 Base-Backbone interact. energy: -1.177 local terms energy: -126.283457 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -382.788326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.788326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.788326 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -108.320 Base-Backbone interact. energy: -0.411 local terms energy: -117.750623 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -386.948785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948785 (E_RNA) where: Base-Base interactions energy: -264.208 where: short stacking energy: -119.560 Base-Backbone interact. energy: -0.714 local terms energy: -122.026979 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -377.704347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.704347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.704347 (E_RNA) where: Base-Base interactions energy: -257.529 where: short stacking energy: -115.521 Base-Backbone interact. energy: -0.329 local terms energy: -119.846233 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -332.407705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.407705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.407705 (E_RNA) where: Base-Base interactions energy: -228.406 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.287 local terms energy: -103.714300 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -320.156104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.156104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.156104 (E_RNA) where: Base-Base interactions energy: -225.710 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.031 local terms energy: -94.414879 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -206.020855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.020855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.020855 (E_RNA) where: Base-Base interactions energy: -120.340 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.066 local terms energy: -85.614340 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -17.766 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -126.002373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.002373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.002373 (E_RNA) where: Base-Base interactions energy: -61.326 where: short stacking energy: -29.560 Base-Backbone interact. energy: 1.755 local terms energy: -66.431662 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: 2.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -112.246663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246663 (E_RNA) where: Base-Base interactions energy: -48.747 where: short stacking energy: -31.526 Base-Backbone interact. energy: -0.193 local terms energy: -63.306339 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -129.970537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.970537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.970537 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -39.373 Base-Backbone interact. energy: -0.786 local terms energy: -73.287714 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -396.682233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.682233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.682233 (E_RNA) where: Base-Base interactions energy: -272.265 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.421 local terms energy: -123.996269 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.934 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: 110 Temperature: 0.950000 Total energy: -385.175534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.175534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.175534 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -117.860 Base-Backbone interact. energy: -0.002 local terms energy: -127.499277 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -18.361 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -373.829274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829274 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.017 local terms energy: -117.550794 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -377.259584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.259584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.259584 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -109.930 Base-Backbone interact. energy: -0.004 local terms energy: -111.070673 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -338.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.571351 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.989 local terms energy: -108.652610 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -305.172931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.172931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.172931 (E_RNA) where: Base-Base interactions energy: -206.696 where: short stacking energy: -79.006 Base-Backbone interact. energy: -1.607 local terms energy: -96.870653 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -196.119757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.119757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.119757 (E_RNA) where: Base-Base interactions energy: -118.035 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.624 local terms energy: -77.461448 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -117.245933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.245933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.245933 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -20.353 Base-Backbone interact. energy: -0.688 local terms energy: -63.897740 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -127.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.804996 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -39.867 Base-Backbone interact. energy: -0.484 local terms energy: -69.464489 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -112.461898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461898 (E_RNA) where: Base-Base interactions energy: -36.465 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.440 local terms energy: -75.557520 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -15.235 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: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -393.152260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.152260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.152260 (E_RNA) where: Base-Base interactions energy: -269.786 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.445 local terms energy: -122.921371 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -19.064 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: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -386.483936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483936 (E_RNA) where: Base-Base interactions energy: -261.722 where: short stacking energy: -117.271 Base-Backbone interact. energy: -0.018 local terms energy: -124.744033 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -373.163528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.163528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.163528 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.153 local terms energy: -112.364229 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -368.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.640966 (E_RNA) where: Base-Base interactions energy: -250.459 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.011 local terms energy: -118.170430 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -322.809168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.809168 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.553 local terms energy: -91.364468 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -24.060 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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -327.008457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.008457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.008457 (E_RNA) where: Base-Base interactions energy: -230.940 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.724 local terms energy: -95.344281 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.577 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: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -207.481730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.481730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.481730 (E_RNA) where: Base-Base interactions energy: -123.587 where: short stacking energy: -55.079 Base-Backbone interact. energy: -0.810 local terms energy: -83.084679 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -12.592 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: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -132.925132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925132 (E_RNA) where: Base-Base interactions energy: -56.551 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.791 local terms energy: -75.583406 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -6.122 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -119.989843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.989843 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.364 local terms energy: -74.292174 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -106.047888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.047888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.047888 (E_RNA) where: Base-Base interactions energy: -41.727 where: short stacking energy: -25.517 Base-Backbone interact. energy: -0.529 local terms energy: -63.791871 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: 0.030 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -398.233373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.233373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.233373 (E_RNA) where: Base-Base interactions energy: -270.641 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.192 local terms energy: -127.400614 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -390.361300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.361300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.361300 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -124.923 Base-Backbone interact. energy: -0.597 local terms energy: -124.007860 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -389.884883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.884883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.884883 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.017 local terms energy: -126.340927 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -360.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.481778 (E_RNA) where: Base-Base interactions energy: -259.949 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.003 local terms energy: -100.529615 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -323.648024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.648024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.648024 (E_RNA) where: Base-Base interactions energy: -220.324 where: short stacking energy: -87.795 Base-Backbone interact. energy: 3.278 local terms energy: -106.602123 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -24.810 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -308.333273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.333273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.333273 (E_RNA) where: Base-Base interactions energy: -208.972 where: short stacking energy: -90.560 Base-Backbone interact. energy: 0.751 local terms energy: -100.112968 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -251.647860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.647860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.647860 (E_RNA) where: Base-Base interactions energy: -154.273 where: short stacking energy: -78.301 Base-Backbone interact. energy: -0.509 local terms energy: -96.865891 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -23.058 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -130.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.121346 (E_RNA) where: Base-Base interactions energy: -52.611 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.611 local terms energy: -76.899631 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -10.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -120.126079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.126079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.126079 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.667 local terms energy: -74.571678 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -111.103331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.103331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.103331 (E_RNA) where: Base-Base interactions energy: -43.412 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.501 local terms energy: -67.190815 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -11.164 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -398.978331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.978331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.978331 (E_RNA) where: Base-Base interactions energy: -269.599 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.222 local terms energy: -129.156728 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -392.990741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.990741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.990741 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.557 local terms energy: -129.274191 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -372.545828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.545828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.545828 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.371 local terms energy: -118.813525 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.997 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -365.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842479 (E_RNA) where: Base-Base interactions energy: -249.667 where: short stacking energy: -108.331 Base-Backbone interact. energy: 0.148 local terms energy: -116.323554 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -13.685 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -317.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.936096 (E_RNA) where: Base-Base interactions energy: -215.079 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.004 local terms energy: -102.852753 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -322.779038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.779038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.779038 (E_RNA) where: Base-Base interactions energy: -224.179 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.910 local terms energy: -97.690680 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -226.957167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.957167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.957167 (E_RNA) where: Base-Base interactions energy: -137.249 where: short stacking energy: -79.119 Base-Backbone interact. energy: 2.702 local terms energy: -92.410081 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -126.431886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.431886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.431886 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -50.076 Base-Backbone interact. energy: 0.457 local terms energy: -73.664894 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -123.386172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.386172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.386172 (E_RNA) where: Base-Base interactions energy: -54.037 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.331 local terms energy: -69.018626 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -107.977694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.977694 (E_RNA) where: Base-Base interactions energy: -28.828 where: short stacking energy: -27.551 Base-Backbone interact. energy: 0.721 local terms energy: -79.871140 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: 2.556 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: 114 Temperature: 0.900000 Total energy: -392.857029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.857029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.857029 (E_RNA) where: Base-Base interactions energy: -268.428 where: short stacking energy: -115.021 Base-Backbone interact. energy: -1.236 local terms energy: -123.193336 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -390.936239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.936239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.936239 (E_RNA) where: Base-Base interactions energy: -271.754 where: short stacking energy: -118.969 Base-Backbone interact. energy: -1.174 local terms energy: -118.008005 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -384.364902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.364902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364902 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.228 local terms energy: -127.775394 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -371.535098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.535098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.535098 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.017 local terms energy: -117.271004 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -19.823 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: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -331.752820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752820 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.168 local terms energy: -101.668643 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -24.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -323.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.979801 (E_RNA) where: Base-Base interactions energy: -221.413 where: short stacking energy: -93.725 Base-Backbone interact. energy: -0.410 local terms energy: -102.157074 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -267.801184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.801184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.801184 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -71.841 Base-Backbone interact. energy: -0.490 local terms energy: -84.459915 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -128.636193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.636193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.636193 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -47.187 Base-Backbone interact. energy: -0.224 local terms energy: -78.096628 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -8.794 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -114.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.946656 (E_RNA) where: Base-Base interactions energy: -51.418 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.562 local terms energy: -62.966786 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -120.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.347710 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -33.745 Base-Backbone interact. energy: 2.467 local terms energy: -85.613245 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -7.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -392.622980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.622980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.622980 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.173 local terms energy: -124.037979 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -13.499 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -395.043246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.043246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.043246 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.167 local terms energy: -123.218030 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -16.220 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -391.981599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981599 (E_RNA) where: Base-Base interactions energy: -266.843 where: short stacking energy: -129.121 Base-Backbone interact. energy: -0.002 local terms energy: -125.136235 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -39.421 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -341.154016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.154016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.154016 (E_RNA) where: Base-Base interactions energy: -232.342 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.252 local terms energy: -108.560183 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -374.468345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.468345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468345 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.789 local terms energy: -122.787429 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -321.062787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.062787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.062787 (E_RNA) where: Base-Base interactions energy: -214.891 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.595 local terms energy: -105.576712 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -257.486027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.486027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.486027 (E_RNA) where: Base-Base interactions energy: -168.257 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.218 local terms energy: -89.010864 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -11.973 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -124.693144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.693144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.693144 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.497 local terms energy: -66.586665 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -110.681293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.681293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.681293 (E_RNA) where: Base-Base interactions energy: -39.016 where: short stacking energy: -35.577 Base-Backbone interact. energy: 0.567 local terms energy: -72.232640 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.229 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: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -104.044754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.044754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.044754 (E_RNA) where: Base-Base interactions energy: -37.558 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.540 local terms energy: -65.946596 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -399.301464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.301464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.301464 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -122.774 Base-Backbone interact. energy: -0.973 local terms energy: -129.863858 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -385.694617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694617 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -117.279 Base-Backbone interact. energy: -0.184 local terms energy: -124.346450 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -376.984078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.984078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.984078 (E_RNA) where: Base-Base interactions energy: -256.033 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.506 local terms energy: -120.445535 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.049 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: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -338.996473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.996473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.996473 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -87.175 Base-Backbone interact. energy: -0.065 local terms energy: -102.469576 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -23.301 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -360.138849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138849 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -101.446 Base-Backbone interact. energy: -0.048 local terms energy: -122.831652 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -16.230 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -321.434005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.434005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.434005 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -79.218 Base-Backbone interact. energy: 2.467 local terms energy: -104.738441 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -14.550 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -262.678573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.678573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.678573 (E_RNA) where: Base-Base interactions energy: -170.438 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.430 local terms energy: -91.809995 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -117.691327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.691327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.691327 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -32.116 Base-Backbone interact. energy: -0.253 local terms energy: -77.082835 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -116.116554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.116554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.116554 (E_RNA) where: Base-Base interactions energy: -48.117 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.157 local terms energy: -67.842173 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -102.827594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.827594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.827594 (E_RNA) where: Base-Base interactions energy: -26.590 where: short stacking energy: -21.440 Base-Backbone interact. energy: -0.120 local terms energy: -76.117716 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -17.461 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -392.128596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.128596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.128596 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -125.140 Base-Backbone interact. energy: -0.005 local terms energy: -129.070695 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -385.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.766670 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -118.596 Base-Backbone interact. energy: -2.448 local terms energy: -128.023749 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -17.906 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -378.249533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249533 (E_RNA) where: Base-Base interactions energy: -253.891 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.450 local terms energy: -123.908486 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -367.277943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.277943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.277943 (E_RNA) where: Base-Base interactions energy: -245.709 where: short stacking energy: -116.905 Base-Backbone interact. energy: 1.299 local terms energy: -122.867994 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.605 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -320.234641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.234641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234641 (E_RNA) where: Base-Base interactions energy: -217.364 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.161 local terms energy: -102.710177 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -325.598169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.598169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.598169 (E_RNA) where: Base-Base interactions energy: -220.456 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.219 local terms energy: -104.923298 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -261.087665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.087665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.087665 (E_RNA) where: Base-Base interactions energy: -170.184 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.503 local terms energy: -90.400926 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -16.351 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -125.204739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.204739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.204739 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -32.972 Base-Backbone interact. energy: -0.520 local terms energy: -75.973249 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -116.730208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.730208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.730208 (E_RNA) where: Base-Base interactions energy: -48.181 where: short stacking energy: -38.529 Base-Backbone interact. energy: -0.233 local terms energy: -68.316569 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -102.679584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.679584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.679584 (E_RNA) where: Base-Base interactions energy: -29.553 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.389 local terms energy: -72.738059 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -389.629036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629036 (E_RNA) where: Base-Base interactions energy: -259.508 where: short stacking energy: -115.338 Base-Backbone interact. energy: -0.006 local terms energy: -130.115574 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -37.513 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: 118 Temperature: 0.950000 Total energy: -388.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426102 (E_RNA) where: Base-Base interactions energy: -270.712 where: short stacking energy: -112.423 Base-Backbone interact. energy: -0.048 local terms energy: -117.666175 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -368.300311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.300311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.300311 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -109.261 Base-Backbone interact. energy: -0.028 local terms energy: -112.232730 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -368.068097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.068097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.068097 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.033 local terms energy: -123.523540 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -322.991721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.991721 (E_RNA) where: Base-Base interactions energy: -218.299 where: short stacking energy: -91.703 Base-Backbone interact. energy: -0.704 local terms energy: -103.988811 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -315.343670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.343670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.343670 (E_RNA) where: Base-Base interactions energy: -215.066 where: short stacking energy: -93.953 Base-Backbone interact. energy: -0.162 local terms energy: -100.115572 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -29.030 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: 118 Temperature: 1.200000 Total energy: -254.817899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.817899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.817899 (E_RNA) where: Base-Base interactions energy: -155.408 where: short stacking energy: -71.168 Base-Backbone interact. energy: -1.567 local terms energy: -97.842580 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -19.418 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -123.058572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.058572 (E_RNA) where: Base-Base interactions energy: -47.755 where: short stacking energy: -28.619 Base-Backbone interact. energy: -0.298 local terms energy: -75.005719 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -112.722507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.722507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.722507 (E_RNA) where: Base-Base interactions energy: -41.395 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.164 local terms energy: -71.163644 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -113.740173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.740173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.740173 (E_RNA) where: Base-Base interactions energy: -51.596 where: short stacking energy: -41.278 Base-Backbone interact. energy: -0.203 local terms energy: -61.941375 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -391.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658591 (E_RNA) where: Base-Base interactions energy: -269.950 where: short stacking energy: -122.690 Base-Backbone interact. energy: -0.006 local terms energy: -121.702510 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.675 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: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -381.251131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.251131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.251131 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -121.333 Base-Backbone interact. energy: 0.958 local terms energy: -119.733677 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -378.048677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.048677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.048677 (E_RNA) where: Base-Base interactions energy: -253.111 where: short stacking energy: -108.818 Base-Backbone interact. energy: -0.789 local terms energy: -124.149369 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -14.749 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -362.560939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.560939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.560939 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.001 local terms energy: -116.577491 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -321.644865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.644865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.644865 (E_RNA) where: Base-Base interactions energy: -216.140 where: short stacking energy: -88.829 Base-Backbone interact. energy: -1.495 local terms energy: -104.010506 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -253.537936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.537936 (E_RNA) where: Base-Base interactions energy: -160.060 where: short stacking energy: -77.749 Base-Backbone interact. energy: -0.575 local terms energy: -92.903349 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -16.899 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: 119 Temperature: 1.200000 Total energy: -303.720539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.720539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.720539 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -76.766 Base-Backbone interact. energy: 0.834 local terms energy: -105.070007 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -124.969938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969938 (E_RNA) where: Base-Base interactions energy: -54.002 where: short stacking energy: -37.580 Base-Backbone interact. energy: 0.264 local terms energy: -71.231416 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -119.793151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.793151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.793151 (E_RNA) where: Base-Base interactions energy: -48.996 where: short stacking energy: -42.693 Base-Backbone interact. energy: -0.492 local terms energy: -70.304411 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -7.932 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -113.225802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.225802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.225802 (E_RNA) where: Base-Base interactions energy: -44.774 where: short stacking energy: -33.755 Base-Backbone interact. energy: -2.067 local terms energy: -66.385580 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -390.197151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.197151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.197151 (E_RNA) where: Base-Base interactions energy: -258.961 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.424 local terms energy: -130.812126 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -391.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.518208 (E_RNA) where: Base-Base interactions energy: -263.661 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.086 local terms energy: -127.771634 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -384.167274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167274 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -117.155 Base-Backbone interact. energy: -0.524 local terms energy: -126.619466 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.833 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -354.952810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.952810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.952810 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.631 local terms energy: -119.348477 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -335.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.452482 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -85.576 Base-Backbone interact. energy: -0.042 local terms energy: -112.835475 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -274.319516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.319516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.319516 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.796 local terms energy: -93.671617 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -17.618 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: 120 Temperature: 1.200000 Total energy: -297.855890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.855890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.855890 (E_RNA) where: Base-Base interactions energy: -197.529 where: short stacking energy: -87.439 Base-Backbone interact. energy: -0.802 local terms energy: -99.525113 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -23.116 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: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -120.716337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.716337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.716337 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -39.503 Base-Backbone interact. energy: -0.372 local terms energy: -78.874541 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: 2.276 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: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -108.698880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.698880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.698880 (E_RNA) where: Base-Base interactions energy: -35.052 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.993 local terms energy: -72.653140 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.463 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: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -104.329266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.329266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.329266 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.297 local terms energy: -68.867207 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -12.242 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -391.054033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.054033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.054033 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.051 local terms energy: -128.572147 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.341435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.341435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.341435 (E_RNA) where: Base-Base interactions energy: -261.232 where: short stacking energy: -120.524 Base-Backbone interact. energy: -0.635 local terms energy: -125.473874 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -381.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.450644 (E_RNA) where: Base-Base interactions energy: -257.080 where: short stacking energy: -119.157 Base-Backbone interact. energy: 0.320 local terms energy: -124.690099 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.858 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: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -356.831146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.831146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.831146 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.075 local terms energy: -112.100325 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -330.979314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.979314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.979314 (E_RNA) where: Base-Base interactions energy: -218.439 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.180 local terms energy: -112.360539 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -306.207571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.207571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.207571 (E_RNA) where: Base-Base interactions energy: -208.159 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.178 local terms energy: -97.870488 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -241.659440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.659440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.659440 (E_RNA) where: Base-Base interactions energy: -153.039 where: short stacking energy: -66.862 Base-Backbone interact. energy: -1.245 local terms energy: -87.375391 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -160.974520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.974520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.974520 (E_RNA) where: Base-Base interactions energy: -92.859 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.517 local terms energy: -67.599068 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -114.439031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.439031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.439031 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.079 local terms energy: -74.635173 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -6.616 tors. eta vs tors. theta energy: -1.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -112.992402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.992402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.992402 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -35.544 Base-Backbone interact. energy: 0.788 local terms energy: -78.236302 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -394.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.972962 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.006 local terms energy: -131.658276 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -392.593098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593098 (E_RNA) where: Base-Base interactions energy: -266.190 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.157 local terms energy: -126.246567 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.172 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: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -374.748474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.748474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.748474 (E_RNA) where: Base-Base interactions energy: -258.300 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.366 local terms energy: -116.081967 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -372.796914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.796914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.796914 (E_RNA) where: Base-Base interactions energy: -249.200 where: short stacking energy: -111.672 Base-Backbone interact. energy: 0.390 local terms energy: -123.987258 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -38.118 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: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -344.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.782426 (E_RNA) where: Base-Base interactions energy: -239.320 where: short stacking energy: -97.294 Base-Backbone interact. energy: 0.641 local terms energy: -106.103569 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -309.938486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.938486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.938486 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.100 local terms energy: -97.686642 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -222.213877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.213877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.213877 (E_RNA) where: Base-Base interactions energy: -131.022 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.529 local terms energy: -90.662288 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -11.104 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -136.920817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920817 (E_RNA) where: Base-Base interactions energy: -50.175 where: short stacking energy: -49.894 Base-Backbone interact. energy: -0.068 local terms energy: -86.677931 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -13.484 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -108.888529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.888529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.888529 (E_RNA) where: Base-Base interactions energy: -35.104 where: short stacking energy: -25.062 Base-Backbone interact. energy: -0.534 local terms energy: -73.250146 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -98.516011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.516011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.516011 (E_RNA) where: Base-Base interactions energy: -25.807 where: short stacking energy: -21.146 Base-Backbone interact. energy: -0.183 local terms energy: -72.526425 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -384.943257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.943257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.943257 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.634 local terms energy: -128.162367 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -389.579758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.579758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.579758 (E_RNA) where: Base-Base interactions energy: -268.659 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.008 local terms energy: -120.911994 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.965 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -372.666899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.666899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.666899 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -112.326 Base-Backbone interact. energy: -0.002 local terms energy: -120.681813 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -348.794044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.794044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.794044 (E_RNA) where: Base-Base interactions energy: -238.909 where: short stacking energy: -95.646 Base-Backbone interact. energy: -0.068 local terms energy: -109.816451 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -365.884402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.884402 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -106.494 Base-Backbone interact. energy: 1.438 local terms energy: -108.184071 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -230.987699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.987699 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -74.792 Base-Backbone interact. energy: -0.270 local terms energy: -93.512676 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -18.780 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: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -325.778624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.778624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.778624 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.664 local terms energy: -104.468228 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -115.422221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.422221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.422221 (E_RNA) where: Base-Base interactions energy: -44.893 where: short stacking energy: -39.411 Base-Backbone interact. energy: 0.010 local terms energy: -70.539243 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -123.071873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.071873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.071873 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.351 local terms energy: -73.521001 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -115.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.207542 (E_RNA) where: Base-Base interactions energy: -50.924 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.724 local terms energy: -63.559853 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -385.135690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.135690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.135690 (E_RNA) where: Base-Base interactions energy: -268.192 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.026 local terms energy: -116.917655 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -377.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.609742 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -117.992 Base-Backbone interact. energy: -0.305 local terms energy: -125.388381 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -34.826 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: 124 Temperature: 1.000000 Total energy: -370.878265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.878265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.878265 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -111.589 Base-Backbone interact. energy: 0.039 local terms energy: -123.854877 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -351.033296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.033296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.033296 (E_RNA) where: Base-Base interactions energy: -240.719 where: short stacking energy: -104.162 Base-Backbone interact. energy: -0.661 local terms energy: -109.653482 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -359.127317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.127317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.127317 (E_RNA) where: Base-Base interactions energy: -243.537 where: short stacking energy: -109.515 Base-Backbone interact. energy: -0.633 local terms energy: -114.957854 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -17.033 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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -272.981178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.981178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.981178 (E_RNA) where: Base-Base interactions energy: -177.466 where: short stacking energy: -72.875 Base-Backbone interact. energy: -1.261 local terms energy: -94.253786 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -303.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.060412 (E_RNA) where: Base-Base interactions energy: -205.246 where: short stacking energy: -81.825 Base-Backbone interact. energy: -0.822 local terms energy: -96.992061 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -127.417799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.417799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.417799 (E_RNA) where: Base-Base interactions energy: -50.827 where: short stacking energy: -50.827 Base-Backbone interact. energy: -0.148 local terms energy: -76.442315 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -9.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -117.025735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.025735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.025735 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.065 local terms energy: -79.700808 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -1.596 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -110.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.853268 (E_RNA) where: Base-Base interactions energy: -33.346 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.406 local terms energy: -77.101102 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: 1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -388.579878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.579878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.579878 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -119.214 Base-Backbone interact. energy: -0.130 local terms energy: -126.109886 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -377.249410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.249410 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.014 local terms energy: -123.633884 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -373.346818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.346818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.346818 (E_RNA) where: Base-Base interactions energy: -259.937 where: short stacking energy: -114.361 Base-Backbone interact. energy: 0.334 local terms energy: -113.743467 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -373.187130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.187130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.187130 (E_RNA) where: Base-Base interactions energy: -245.127 where: short stacking energy: -103.273 Base-Backbone interact. energy: -1.600 local terms energy: -126.460499 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -335.443394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.443394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.443394 (E_RNA) where: Base-Base interactions energy: -227.778 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.860 local terms energy: -106.805677 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -31.994 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: 125 Temperature: 1.150000 Total energy: -317.613410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.613410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.613410 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.964 local terms energy: -92.385681 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -259.065066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.065066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.065066 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -68.361 Base-Backbone interact. energy: 0.252 local terms energy: -86.799645 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -123.364114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.364114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.364114 (E_RNA) where: Base-Base interactions energy: -50.012 where: short stacking energy: -43.490 Base-Backbone interact. energy: -0.181 local terms energy: -73.171089 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -111.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.876395 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -39.541 Base-Backbone interact. energy: 3.328 local terms energy: -75.410278 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -103.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.949896 (E_RNA) where: Base-Base interactions energy: -34.147 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.790 local terms energy: -69.012704 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: 2.982 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -387.274639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.274639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.274639 (E_RNA) where: Base-Base interactions energy: -268.352 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.119 local terms energy: -118.803932 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -375.891164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.891164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.891164 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -113.767 Base-Backbone interact. energy: 0.405 local terms energy: -115.931543 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -379.848338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.848338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.848338 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.590 local terms energy: -122.733853 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -372.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.674125 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.016 local terms energy: -123.412679 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -330.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.994376 (E_RNA) where: Base-Base interactions energy: -235.832 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.103 local terms energy: -95.059169 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -325.695880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.695880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.695880 (E_RNA) where: Base-Base interactions energy: -225.988 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.702 local terms energy: -99.006114 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -267.714875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.714875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.714875 (E_RNA) where: Base-Base interactions energy: -171.078 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.007 local terms energy: -96.629909 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -10.558 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -145.392644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.392644 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.840 local terms energy: -84.912153 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -11.938 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -112.021440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.021440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.021440 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -33.668 Base-Backbone interact. energy: -0.786 local terms energy: -70.904601 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: 0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -115.901685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.901685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.901685 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -31.138 Base-Backbone interact. energy: -0.143 local terms energy: -70.809074 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -389.202939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.202939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.202939 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.059 local terms energy: -130.899335 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -382.434325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.434325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.434325 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -115.234 Base-Backbone interact. energy: -0.965 local terms energy: -124.518840 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -374.119745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.119745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.119745 (E_RNA) where: Base-Base interactions energy: -253.400 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.007 local terms energy: -120.712498 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -373.588750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.588750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.588750 (E_RNA) where: Base-Base interactions energy: -252.073 where: short stacking energy: -113.612 Base-Backbone interact. energy: 0.038 local terms energy: -121.553734 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -322.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.654938 (E_RNA) where: Base-Base interactions energy: -212.574 where: short stacking energy: -84.775 Base-Backbone interact. energy: -0.976 local terms energy: -109.104318 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -295.448713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.448713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.448713 (E_RNA) where: Base-Base interactions energy: -196.716 where: short stacking energy: -84.441 Base-Backbone interact. energy: -1.024 local terms energy: -97.708349 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -293.375270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.375270 (E_RNA) where: Base-Base interactions energy: -192.775 where: short stacking energy: -89.927 Base-Backbone interact. energy: -0.366 local terms energy: -100.233708 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -123.319518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.319518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.319518 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.071 local terms energy: -79.687165 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -8.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -110.139697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139697 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -29.615 Base-Backbone interact. energy: -0.325 local terms energy: -70.447611 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -108.927692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.927692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.927692 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -26.809 Base-Backbone interact. energy: 0.741 local terms energy: -71.204507 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -393.922207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.922207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.922207 (E_RNA) where: Base-Base interactions energy: -266.608 where: short stacking energy: -112.774 Base-Backbone interact. energy: -0.046 local terms energy: -127.268597 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.967 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: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -393.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.770845 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.577 local terms energy: -128.536436 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -370.069365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.069365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.069365 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -107.370 Base-Backbone interact. energy: 0.070 local terms energy: -112.908737 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -30.280 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -365.224885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.224885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.224885 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -113.775 Base-Backbone interact. energy: -0.023 local terms energy: -112.871366 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -330.350467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.350467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.350467 (E_RNA) where: Base-Base interactions energy: -230.163 where: short stacking energy: -89.176 Base-Backbone interact. energy: -2.212 local terms energy: -97.974698 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -21.903 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -330.303045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303045 (E_RNA) where: Base-Base interactions energy: -239.756 where: short stacking energy: -92.447 Base-Backbone interact. energy: -0.004 local terms energy: -90.543559 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -284.418811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.418811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.418811 (E_RNA) where: Base-Base interactions energy: -189.150 where: short stacking energy: -68.530 Base-Backbone interact. energy: 0.292 local terms energy: -95.560843 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -21.848 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: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -123.887477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.887477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.887477 (E_RNA) where: Base-Base interactions energy: -43.143 where: short stacking energy: -40.105 Base-Backbone interact. energy: -0.099 local terms energy: -80.645955 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -114.044138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.044138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.044138 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -36.982 Base-Backbone interact. energy: -1.098 local terms energy: -74.152654 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -109.689657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689657 (E_RNA) where: Base-Base interactions energy: -39.702 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.451 local terms energy: -69.537253 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -9.144 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -396.044062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.044062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.044062 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.413 local terms energy: -129.044707 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.708 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: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -390.921789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921789 (E_RNA) where: Base-Base interactions energy: -272.409 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.012 local terms energy: -118.500540 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -18.910 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -365.353552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.353552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.353552 (E_RNA) where: Base-Base interactions energy: -238.772 where: short stacking energy: -106.563 Base-Backbone interact. energy: -0.808 local terms energy: -125.774341 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -372.358792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.358792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.358792 (E_RNA) where: Base-Base interactions energy: -250.782 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.096 local terms energy: -121.480805 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -320.690882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.690882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.690882 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -84.988 Base-Backbone interact. energy: 0.320 local terms energy: -106.792256 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -23.490 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: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -291.498671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.498671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.498671 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -78.460 Base-Backbone interact. energy: -0.223 local terms energy: -93.305993 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -294.029275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.029275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.029275 (E_RNA) where: Base-Base interactions energy: -203.823 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.243 local terms energy: -89.963019 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -124.569951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.569951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.569951 (E_RNA) where: Base-Base interactions energy: -46.337 where: short stacking energy: -40.680 Base-Backbone interact. energy: -0.726 local terms energy: -77.506995 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -6.234 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -105.542609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.542609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.542609 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.520 local terms energy: -60.334649 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -10.799 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: 129 Temperature: 1.350000 Total energy: -99.049171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.049171 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -30.515 Base-Backbone interact. energy: -1.300 local terms energy: -65.085830 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -2.738 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: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -393.074316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.074316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.074316 (E_RNA) where: Base-Base interactions energy: -269.607 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.440 local terms energy: -123.026669 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -31.012 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -387.293891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.293891 (E_RNA) where: Base-Base interactions energy: -264.826 where: short stacking energy: -120.923 Base-Backbone interact. energy: -0.083 local terms energy: -122.385615 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -370.684811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.684811 (E_RNA) where: Base-Base interactions energy: -251.071 where: short stacking energy: -113.951 Base-Backbone interact. energy: -0.340 local terms energy: -119.273181 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -377.032960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.032960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.032960 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.753 local terms energy: -113.843661 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -20.178 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: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -333.200336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.200336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.200336 (E_RNA) where: Base-Base interactions energy: -227.797 where: short stacking energy: -93.978 Base-Backbone interact. energy: -0.375 local terms energy: -105.028480 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -285.292979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.292979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.292979 (E_RNA) where: Base-Base interactions energy: -189.277 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.416 local terms energy: -95.600317 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -20.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -297.816752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.816752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.816752 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -83.340 Base-Backbone interact. energy: -0.175 local terms energy: -91.804592 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -114.467532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.467532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.467532 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -46.781 Base-Backbone interact. energy: 0.373 local terms energy: -68.060150 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -122.278400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.278400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.278400 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -40.183 Base-Backbone interact. energy: -0.299 local terms energy: -78.704606 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -113.006111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.006111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.006111 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -48.054 Base-Backbone interact. energy: -0.024 local terms energy: -64.928142 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -387.998945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998945 (E_RNA) where: Base-Base interactions energy: -262.287 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.053 local terms energy: -125.659523 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -390.032599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032599 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -122.947 Base-Backbone interact. energy: -0.580 local terms energy: -126.357595 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.038 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: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -381.575893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.575893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575893 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -113.921 Base-Backbone interact. energy: -0.001 local terms energy: -130.001259 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.828 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -375.921194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.921194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.921194 (E_RNA) where: Base-Base interactions energy: -257.384 where: short stacking energy: -117.330 Base-Backbone interact. energy: 0.129 local terms energy: -118.665705 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -342.219349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.219349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.219349 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.495 local terms energy: -112.396645 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -29.513 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -289.667976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.667976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.667976 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -93.559 Base-Backbone interact. energy: 1.810 local terms energy: -94.509703 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -280.277634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.277634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.277634 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -81.699 Base-Backbone interact. energy: -0.597 local terms energy: -82.558894 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -123.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848686 (E_RNA) where: Base-Base interactions energy: -45.706 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.247 local terms energy: -77.895499 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -123.790795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.790795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.790795 (E_RNA) where: Base-Base interactions energy: -54.429 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.573 local terms energy: -68.788308 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -102.550646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550646 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -29.236 Base-Backbone interact. energy: -0.199 local terms energy: -61.336805 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -392.755150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.755150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.755150 (E_RNA) where: Base-Base interactions energy: -261.765 where: short stacking energy: -117.303 Base-Backbone interact. energy: -0.203 local terms energy: -130.786735 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -390.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.198827 (E_RNA) where: Base-Base interactions energy: -261.520 where: short stacking energy: -117.725 Base-Backbone interact. energy: -2.441 local terms energy: -126.237776 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.616 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: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -371.391718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.391718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.391718 (E_RNA) where: Base-Base interactions energy: -249.441 where: short stacking energy: -110.497 Base-Backbone interact. energy: -1.399 local terms energy: -120.551785 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -369.503151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.503151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.503151 (E_RNA) where: Base-Base interactions energy: -250.679 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.006 local terms energy: -118.818689 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -334.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475644 (E_RNA) where: Base-Base interactions energy: -227.651 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.098 local terms energy: -106.726681 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -22.960 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -317.955626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.955626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.955626 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -78.685 Base-Backbone interact. energy: -0.012 local terms energy: -106.487054 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -24.277 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: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -270.923815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.923815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.923815 (E_RNA) where: Base-Base interactions energy: -174.504 where: short stacking energy: -79.461 Base-Backbone interact. energy: -0.059 local terms energy: -96.361450 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -134.899653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.899653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.899653 (E_RNA) where: Base-Base interactions energy: -53.535 where: short stacking energy: -42.050 Base-Backbone interact. energy: 0.880 local terms energy: -82.244726 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -107.226997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.226997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.226997 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -37.793 Base-Backbone interact. energy: -0.187 local terms energy: -69.246399 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.385730 (E_RNA) where: Base-Base interactions energy: -38.473 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.330 local terms energy: -71.583323 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.318 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: 133 Temperature: 0.900000 Total energy: -390.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642011 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.003 local terms energy: -124.951721 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -384.046895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.046895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.046895 (E_RNA) where: Base-Base interactions energy: -263.099 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.160 local terms energy: -120.788342 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.801 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: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -370.338833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.338833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.338833 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -115.336 Base-Backbone interact. energy: -0.031 local terms energy: -114.130696 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -378.746098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.746098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.746098 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.581 local terms energy: -121.483514 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -17.513 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: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -318.920588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.920588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.920588 (E_RNA) where: Base-Base interactions energy: -212.983 where: short stacking energy: -92.282 Base-Backbone interact. energy: -0.452 local terms energy: -105.485268 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -305.962953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.962953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962953 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -87.912 Base-Backbone interact. energy: -0.300 local terms energy: -101.804013 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -252.570016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.570016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.570016 (E_RNA) where: Base-Base interactions energy: -151.052 where: short stacking energy: -73.562 Base-Backbone interact. energy: -0.306 local terms energy: -101.212516 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -125.445976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.445976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.445976 (E_RNA) where: Base-Base interactions energy: -58.668 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.476 local terms energy: -66.301266 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -156.058205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.058205 (E_RNA) where: Base-Base interactions energy: -81.270 where: short stacking energy: -38.130 Base-Backbone interact. energy: 0.058 local terms energy: -74.846928 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -1.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -107.259216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259216 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -36.109 Base-Backbone interact. energy: 0.151 local terms energy: -69.605732 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -0.709 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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -386.709230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.709230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.709230 (E_RNA) where: Base-Base interactions energy: -262.704 where: short stacking energy: -117.720 Base-Backbone interact. energy: -0.814 local terms energy: -123.191400 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.184 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -390.603420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603420 (E_RNA) where: Base-Base interactions energy: -265.525 where: short stacking energy: -125.200 Base-Backbone interact. energy: -0.444 local terms energy: -124.634102 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -372.781850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781850 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -109.883 Base-Backbone interact. energy: -0.162 local terms energy: -113.710888 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -379.394263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.394263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.394263 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -114.403 Base-Backbone interact. energy: -0.003 local terms energy: -118.450401 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -39.731 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: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -330.954129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.954129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.954129 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.291 local terms energy: -104.876316 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -25.270 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: 134 Temperature: 1.150000 Total energy: -316.383760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.383760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.383760 (E_RNA) where: Base-Base interactions energy: -212.813 where: short stacking energy: -80.819 Base-Backbone interact. energy: -0.081 local terms energy: -103.490170 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -269.313745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.313745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.313745 (E_RNA) where: Base-Base interactions energy: -164.185 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.195 local terms energy: -104.933536 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -132.418635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.418635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.418635 (E_RNA) where: Base-Base interactions energy: -56.050 where: short stacking energy: -42.642 Base-Backbone interact. energy: 1.872 local terms energy: -78.240991 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -6.586 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -152.271091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.271091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.271091 (E_RNA) where: Base-Base interactions energy: -80.589 where: short stacking energy: -48.867 Base-Backbone interact. energy: 0.668 local terms energy: -72.350507 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -15.915 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -109.384603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.384603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.384603 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -25.105 Base-Backbone interact. energy: -1.741 local terms energy: -73.429459 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -13.037 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -3.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -388.990089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.990089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990089 (E_RNA) where: Base-Base interactions energy: -260.464 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.797 local terms energy: -127.729177 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -389.379171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.379171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.379171 (E_RNA) where: Base-Base interactions energy: -260.722 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.218 local terms energy: -128.439634 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -377.263529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263529 (E_RNA) where: Base-Base interactions energy: -258.044 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.830 local terms energy: -118.390255 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -377.819957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.819957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.819957 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.100 local terms energy: -114.461400 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -14.647 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -329.658857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.658857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.658857 (E_RNA) where: Base-Base interactions energy: -218.923 where: short stacking energy: -98.212 Base-Backbone interact. energy: -0.091 local terms energy: -110.644463 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -327.566784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.566784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.566784 (E_RNA) where: Base-Base interactions energy: -222.564 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.105 local terms energy: -104.897532 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -13.446 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -212.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160821 (E_RNA) where: Base-Base interactions energy: -123.835 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.401 local terms energy: -87.924278 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -167.145651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.145651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.145651 (E_RNA) where: Base-Base interactions energy: -90.521 where: short stacking energy: -43.408 Base-Backbone interact. energy: -0.458 local terms energy: -76.166509 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -115.180286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.180286 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.254 local terms energy: -70.842145 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -112.813155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.813155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.813155 (E_RNA) where: Base-Base interactions energy: -33.512 where: short stacking energy: -28.666 Base-Backbone interact. energy: 0.333 local terms energy: -79.634191 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -395.472437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.472437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.472437 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.014 local terms energy: -118.370124 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -384.772395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.772395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.772395 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.812 local terms energy: -121.819208 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -377.822754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.822754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.822754 (E_RNA) where: Base-Base interactions energy: -259.688 where: short stacking energy: -116.008 Base-Backbone interact. energy: -1.982 local terms energy: -116.152450 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -35.904 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -367.001890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.001890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.001890 (E_RNA) where: Base-Base interactions energy: -249.519 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.731 local terms energy: -116.752185 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -19.349 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: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -337.052651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.052651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.052651 (E_RNA) where: Base-Base interactions energy: -228.879 where: short stacking energy: -97.538 Base-Backbone interact. energy: 0.181 local terms energy: -108.354784 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -312.411262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.411262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.411262 (E_RNA) where: Base-Base interactions energy: -206.896 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.276 local terms energy: -105.238796 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -215.031885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.031885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.031885 (E_RNA) where: Base-Base interactions energy: -124.338 where: short stacking energy: -67.224 Base-Backbone interact. energy: 0.731 local terms energy: -91.425428 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -11.648 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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -149.479798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.479798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.479798 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.023 local terms energy: -86.879996 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -7.323 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -117.430724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.430724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.430724 (E_RNA) where: Base-Base interactions energy: -31.664 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.079 local terms energy: -85.688207 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -102.282087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.282087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.282087 (E_RNA) where: Base-Base interactions energy: -38.320 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.187 local terms energy: -63.774137 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -394.670685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.670685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.670685 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.884 local terms energy: -133.193521 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -379.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.914904 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -119.234 Base-Backbone interact. energy: -1.456 local terms energy: -121.469010 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -378.351094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.351094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351094 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -102.897 Base-Backbone interact. energy: -0.191 local terms energy: -124.444554 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.847 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: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -337.763022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.763022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.763022 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -96.033 Base-Backbone interact. energy: -0.176 local terms energy: -108.466894 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -364.027790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.027790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.027790 (E_RNA) where: Base-Base interactions energy: -255.485 where: short stacking energy: -114.599 Base-Backbone interact. energy: -0.834 local terms energy: -107.709428 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -307.418421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.418421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.418421 (E_RNA) where: Base-Base interactions energy: -212.879 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.156 local terms energy: -94.383755 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -27.401 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: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -246.329057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.329057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.329057 (E_RNA) where: Base-Base interactions energy: -158.795 where: short stacking energy: -73.431 Base-Backbone interact. energy: -1.712 local terms energy: -85.822469 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -17.678 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: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -120.275972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.275972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.275972 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -43.460 Base-Backbone interact. energy: 0.177 local terms energy: -71.703086 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -118.351041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.351041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.351041 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.530 local terms energy: -73.855021 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -122.914442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.914442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.914442 (E_RNA) where: Base-Base interactions energy: -60.425 where: short stacking energy: -31.771 Base-Backbone interact. energy: -0.179 local terms energy: -62.310117 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -392.499524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.499524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499524 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.012 local terms energy: -127.068634 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -373.651578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.651578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.651578 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.946 local terms energy: -115.791224 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -386.105613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.105613 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.001 local terms energy: -129.914202 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -338.475704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.475704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.475704 (E_RNA) where: Base-Base interactions energy: -230.822 where: short stacking energy: -101.169 Base-Backbone interact. energy: 1.386 local terms energy: -109.039620 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -364.295513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.295513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.295513 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.089 local terms energy: -113.803731 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -327.597271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.597271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.597271 (E_RNA) where: Base-Base interactions energy: -213.068 where: short stacking energy: -90.225 Base-Backbone interact. energy: -1.542 local terms energy: -112.987519 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -18.243 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: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -223.776318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.776318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.776318 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.705 local terms energy: -92.017181 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -125.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.729724 (E_RNA) where: Base-Base interactions energy: -50.928 where: short stacking energy: -40.299 Base-Backbone interact. energy: -0.177 local terms energy: -74.624891 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -111.066089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066089 (E_RNA) where: Base-Base interactions energy: -50.482 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.181 local terms energy: -60.402818 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -106.968748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.968748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.968748 (E_RNA) where: Base-Base interactions energy: -35.421 where: short stacking energy: -29.071 Base-Backbone interact. energy: -0.387 local terms energy: -71.160805 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -387.064466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.064466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.064466 (E_RNA) where: Base-Base interactions energy: -264.379 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.008 local terms energy: -122.677708 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -389.485506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.485506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.485506 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.001 local terms energy: -121.458300 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.582 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -377.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.188189 (E_RNA) where: Base-Base interactions energy: -254.957 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.199 local terms energy: -122.032934 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -378.707375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.707375 (E_RNA) where: Base-Base interactions energy: -251.766 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.047 local terms energy: -126.894259 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -334.633977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.633977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.633977 (E_RNA) where: Base-Base interactions energy: -221.147 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.209 local terms energy: -113.278127 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -300.718013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.718013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.718013 (E_RNA) where: Base-Base interactions energy: -210.033 where: short stacking energy: -80.933 Base-Backbone interact. energy: -0.168 local terms energy: -90.517137 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -22.471 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -225.792056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.792056 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.246 local terms energy: -86.360123 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -14.625 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -121.569643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.569643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.569643 (E_RNA) where: Base-Base interactions energy: -35.133 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.068 local terms energy: -86.368027 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.416702 (E_RNA) where: Base-Base interactions energy: -40.793 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.319 local terms energy: -76.304447 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 1.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -108.688039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.688039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.688039 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.225 local terms energy: -70.353969 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -390.790575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.790575 (E_RNA) where: Base-Base interactions energy: -270.545 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.047 local terms energy: -120.199180 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.766 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: 140 Temperature: 0.950000 Total energy: -383.274843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.274843 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -119.505 Base-Backbone interact. energy: -0.599 local terms energy: -123.105424 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -374.300047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300047 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -114.513 Base-Backbone interact. energy: -0.165 local terms energy: -122.783226 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -367.115153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.115153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.115153 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.270 local terms energy: -114.435249 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -330.359546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.359546 (E_RNA) where: Base-Base interactions energy: -217.562 where: short stacking energy: -87.740 Base-Backbone interact. energy: -0.212 local terms energy: -112.585119 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -314.277583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.277583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.277583 (E_RNA) where: Base-Base interactions energy: -209.583 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.383 local terms energy: -104.311192 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.949 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -215.871016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.871016 (E_RNA) where: Base-Base interactions energy: -126.101 where: short stacking energy: -64.669 Base-Backbone interact. energy: -0.134 local terms energy: -89.635740 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -15.936 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -129.160862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.160862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.160862 (E_RNA) where: Base-Base interactions energy: -57.607 where: short stacking energy: -41.217 Base-Backbone interact. energy: -0.274 local terms energy: -71.280008 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -4.094 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -119.039684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.039684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.039684 (E_RNA) where: Base-Base interactions energy: -41.047 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.697 local terms energy: -77.296252 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: 3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -111.399511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.399511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.399511 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -38.882 Base-Backbone interact. energy: -0.163 local terms energy: -70.259520 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -395.383113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383113 (E_RNA) where: Base-Base interactions energy: -267.571 where: short stacking energy: -125.361 Base-Backbone interact. energy: -0.450 local terms energy: -127.361678 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -384.785354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.785354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.785354 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.176 local terms energy: -123.831096 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -388.051043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051043 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.052 local terms energy: -126.001116 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -388.407501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.407501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.407501 (E_RNA) where: Base-Base interactions energy: -256.982 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.267 local terms energy: -131.158524 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -331.965961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.965961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.965961 (E_RNA) where: Base-Base interactions energy: -223.844 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.639 local terms energy: -107.483102 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -316.678386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678386 (E_RNA) where: Base-Base interactions energy: -211.905 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.584 local terms energy: -104.189911 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -223.444491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.444491 (E_RNA) where: Base-Base interactions energy: -130.757 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.197 local terms energy: -92.491356 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -171.608782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.608782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.608782 (E_RNA) where: Base-Base interactions energy: -88.866 where: short stacking energy: -44.581 Base-Backbone interact. energy: -0.403 local terms energy: -82.339946 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -10.988 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: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -109.911836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.911836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.911836 (E_RNA) where: Base-Base interactions energy: -53.029 where: short stacking energy: -31.516 Base-Backbone interact. energy: -0.537 local terms energy: -56.345724 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -0.399 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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -122.292514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.292514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.292514 (E_RNA) where: Base-Base interactions energy: -45.565 where: short stacking energy: -27.758 Base-Backbone interact. energy: -1.559 local terms energy: -75.168229 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -397.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.991239 (E_RNA) where: Base-Base interactions energy: -273.392 where: short stacking energy: -126.815 Base-Backbone interact. energy: -0.029 local terms energy: -124.570499 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -381.299191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.299191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.299191 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -119.369 Base-Backbone interact. energy: -0.059 local terms energy: -118.150859 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -374.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.741101 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.329 local terms energy: -119.824385 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -369.611789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.611789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.611789 (E_RNA) where: Base-Base interactions energy: -249.196 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.103 local terms energy: -120.312383 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -334.887763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.887763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.887763 (E_RNA) where: Base-Base interactions energy: -229.720 where: short stacking energy: -99.538 Base-Backbone interact. energy: -1.004 local terms energy: -104.164581 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -341.064963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.064963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.064963 (E_RNA) where: Base-Base interactions energy: -231.093 where: short stacking energy: -101.413 Base-Backbone interact. energy: 0.707 local terms energy: -110.679340 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -30.860 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: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -177.330594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.330594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.330594 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.108 local terms energy: -74.978266 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -209.179890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.179890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.179890 (E_RNA) where: Base-Base interactions energy: -114.092 where: short stacking energy: -53.572 Base-Backbone interact. energy: -1.355 local terms energy: -93.733328 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -141.157171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.157171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.157171 (E_RNA) where: Base-Base interactions energy: -60.230 where: short stacking energy: -45.508 Base-Backbone interact. energy: -1.062 local terms energy: -79.864591 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -10.353 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: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -105.313902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313902 (E_RNA) where: Base-Base interactions energy: -39.958 where: short stacking energy: -26.270 Base-Backbone interact. energy: 2.613 local terms energy: -67.968774 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: 4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -386.726673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.726673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.726673 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.214 local terms energy: -118.172282 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.291 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -394.655270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.655270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.655270 (E_RNA) where: Base-Base interactions energy: -260.624 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.339 local terms energy: -133.691970 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -382.506235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.506235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.506235 (E_RNA) where: Base-Base interactions energy: -257.200 where: short stacking energy: -114.112 Base-Backbone interact. energy: 0.958 local terms energy: -126.264088 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -373.633091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633091 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.349 local terms energy: -118.261300 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -335.620171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.620171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.620171 (E_RNA) where: Base-Base interactions energy: -221.432 where: short stacking energy: -94.021 Base-Backbone interact. energy: -0.104 local terms energy: -114.083813 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -312.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.621604 (E_RNA) where: Base-Base interactions energy: -194.479 where: short stacking energy: -92.011 Base-Backbone interact. energy: -0.098 local terms energy: -118.044348 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.808 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: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -135.740356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.740356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.740356 (E_RNA) where: Base-Base interactions energy: -56.256 where: short stacking energy: -51.045 Base-Backbone interact. energy: -1.713 local terms energy: -77.770545 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -218.610900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.610900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.610900 (E_RNA) where: Base-Base interactions energy: -138.360 where: short stacking energy: -63.125 Base-Backbone interact. energy: -0.703 local terms energy: -79.547904 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -126.288232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.288232 (E_RNA) where: Base-Base interactions energy: -62.579 where: short stacking energy: -46.978 Base-Backbone interact. energy: -1.291 local terms energy: -62.418741 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -111.146690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.146690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.146690 (E_RNA) where: Base-Base interactions energy: -39.666 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.815 local terms energy: -70.665480 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -386.076382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.076382 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -113.472 Base-Backbone interact. energy: -1.180 local terms energy: -122.903520 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.819 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: 144 Temperature: 0.950000 Total energy: -379.280929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.280929 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.056 local terms energy: -122.277218 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -386.115963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115963 (E_RNA) where: Base-Base interactions energy: -261.236 where: short stacking energy: -120.403 Base-Backbone interact. energy: -1.591 local terms energy: -123.288800 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -365.645295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.645295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.645295 (E_RNA) where: Base-Base interactions energy: -252.125 where: short stacking energy: -108.914 Base-Backbone interact. energy: -0.272 local terms energy: -113.247805 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -319.136574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.136574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.136574 (E_RNA) where: Base-Base interactions energy: -217.332 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.041 local terms energy: -101.763223 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -310.419528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.419528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.419528 (E_RNA) where: Base-Base interactions energy: -214.749 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.356 local terms energy: -95.314873 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -24.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -232.457472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.457472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.457472 (E_RNA) where: Base-Base interactions energy: -140.941 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.158 local terms energy: -91.358321 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -178.785180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.785180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785180 (E_RNA) where: Base-Base interactions energy: -91.574 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.117 local terms energy: -87.094631 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -119.236073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236073 (E_RNA) where: Base-Base interactions energy: -49.799 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.366 local terms energy: -69.070473 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -5.977 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -118.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.279501 (E_RNA) where: Base-Base interactions energy: -49.648 where: short stacking energy: -35.213 Base-Backbone interact. energy: 1.865 local terms energy: -70.496453 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -388.552677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.552677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.552677 (E_RNA) where: Base-Base interactions energy: -263.693 where: short stacking energy: -115.128 Base-Backbone interact. energy: -0.005 local terms energy: -124.854780 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -389.547602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.547602 (E_RNA) where: Base-Base interactions energy: -259.006 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.642 local terms energy: -129.899134 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.975 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -376.873242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.873242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.873242 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -118.843 Base-Backbone interact. energy: 0.690 local terms energy: -126.867154 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -37.160 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -355.965217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.965217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965217 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.274 local terms energy: -117.226858 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -26.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -327.256918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.256918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.256918 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -96.204 Base-Backbone interact. energy: -0.107 local terms energy: -103.404652 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -301.344078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.344078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.344078 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.154 local terms energy: -90.736804 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -233.760514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.760514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.760514 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.151 local terms energy: -88.942975 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -219.149102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.149102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.149102 (E_RNA) where: Base-Base interactions energy: -137.949 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.896 local terms energy: -80.304511 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -114.328951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328951 (E_RNA) where: Base-Base interactions energy: -48.036 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.579 local terms energy: -65.714236 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -5.659 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -119.472102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.472102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.472102 (E_RNA) where: Base-Base interactions energy: -46.617 where: short stacking energy: -41.179 Base-Backbone interact. energy: -1.242 local terms energy: -71.613129 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -381.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.571736 (E_RNA) where: Base-Base interactions energy: -250.535 where: short stacking energy: -119.943 Base-Backbone interact. energy: -0.023 local terms energy: -131.013442 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -387.427660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427660 (E_RNA) where: Base-Base interactions energy: -273.152 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.005 local terms energy: -114.270505 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -383.128415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.128415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.128415 (E_RNA) where: Base-Base interactions energy: -251.760 where: short stacking energy: -103.905 Base-Backbone interact. energy: -0.479 local terms energy: -130.889745 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -361.924997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.924997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.924997 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -110.969 Base-Backbone interact. energy: 0.585 local terms energy: -111.070849 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -331.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.515810 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -95.843 Base-Backbone interact. energy: 1.502 local terms energy: -108.211628 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -315.035287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035287 (E_RNA) where: Base-Base interactions energy: -220.723 where: short stacking energy: -80.475 Base-Backbone interact. energy: -0.368 local terms energy: -93.944232 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -19.362 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -251.790930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.790930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.790930 (E_RNA) where: Base-Base interactions energy: -159.793 where: short stacking energy: -73.251 Base-Backbone interact. energy: -1.730 local terms energy: -90.267905 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.831 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: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -244.509712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.509712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.509712 (E_RNA) where: Base-Base interactions energy: -149.563 where: short stacking energy: -71.920 Base-Backbone interact. energy: 0.559 local terms energy: -95.506052 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -113.002923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.002923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.002923 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -37.243 Base-Backbone interact. energy: 0.178 local terms energy: -54.574792 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: 1.666 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -107.948032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.948032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.948032 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -32.398 Base-Backbone interact. energy: -0.628 local terms energy: -63.732018 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -4.973 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -392.888038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888038 (E_RNA) where: Base-Base interactions energy: -260.487 where: short stacking energy: -108.378 Base-Backbone interact. energy: -0.917 local terms energy: -131.483964 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -399.479537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.479537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.479537 (E_RNA) where: Base-Base interactions energy: -279.237 where: short stacking energy: -128.764 Base-Backbone interact. energy: -1.880 local terms energy: -118.362347 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -386.334725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.334725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.334725 (E_RNA) where: Base-Base interactions energy: -263.191 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.593 local terms energy: -122.550254 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -368.120921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.120921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.120921 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.623 local terms energy: -123.711655 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.088 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: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -333.168674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.168674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.168674 (E_RNA) where: Base-Base interactions energy: -230.286 where: short stacking energy: -96.395 Base-Backbone interact. energy: -0.056 local terms energy: -102.825799 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -24.033 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -322.372531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.372531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.372531 (E_RNA) where: Base-Base interactions energy: -214.632 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.578 local terms energy: -107.161863 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -252.135241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.135241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.135241 (E_RNA) where: Base-Base interactions energy: -160.448 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.097 local terms energy: -91.590821 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -230.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.713232 (E_RNA) where: Base-Base interactions energy: -142.715 where: short stacking energy: -72.219 Base-Backbone interact. energy: -1.499 local terms energy: -86.498621 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -113.944977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944977 (E_RNA) where: Base-Base interactions energy: -33.405 where: short stacking energy: -21.026 Base-Backbone interact. energy: -0.890 local terms energy: -79.649907 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -112.808361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808361 (E_RNA) where: Base-Base interactions energy: -49.751 where: short stacking energy: -37.218 Base-Backbone interact. energy: -0.068 local terms energy: -62.990049 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: 0.800 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: 148 Temperature: 0.900000 Total energy: -393.850731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.850731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850731 (E_RNA) where: Base-Base interactions energy: -265.683 where: short stacking energy: -120.314 Base-Backbone interact. energy: -1.145 local terms energy: -127.023115 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -394.953634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.953634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.953634 (E_RNA) where: Base-Base interactions energy: -265.391 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.023 local terms energy: -129.540043 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -381.730394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.730394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.730394 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -111.388 Base-Backbone interact. energy: -1.209 local terms energy: -125.831291 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -366.321246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.321246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.321246 (E_RNA) where: Base-Base interactions energy: -248.156 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.609 local terms energy: -117.556256 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.293 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -330.378933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.378933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.378933 (E_RNA) where: Base-Base interactions energy: -225.740 where: short stacking energy: -87.160 Base-Backbone interact. energy: -1.030 local terms energy: -103.608685 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -335.415973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.415973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.415973 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -82.850 Base-Backbone interact. energy: 0.155 local terms energy: -105.825181 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -233.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.777336 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -71.607 Base-Backbone interact. energy: -0.302 local terms energy: -87.875541 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -13.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -264.906797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.906797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.906797 (E_RNA) where: Base-Base interactions energy: -165.373 where: short stacking energy: -79.631 Base-Backbone interact. energy: -0.209 local terms energy: -99.324618 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -117.083990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.083990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.083990 (E_RNA) where: Base-Base interactions energy: -48.942 where: short stacking energy: -40.815 Base-Backbone interact. energy: -0.056 local terms energy: -68.085448 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -101.209704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.209704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.209704 (E_RNA) where: Base-Base interactions energy: -33.705 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.215 local terms energy: -67.289837 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 1.505 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -385.099045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.099045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.099045 (E_RNA) where: Base-Base interactions energy: -260.786 where: short stacking energy: -112.839 Base-Backbone interact. energy: 0.576 local terms energy: -124.888887 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -371.983977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.983977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.983977 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.032 local terms energy: -125.055162 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -387.016950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.016950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.016950 (E_RNA) where: Base-Base interactions energy: -259.749 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.028 local terms energy: -127.239706 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -367.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.349494 (E_RNA) where: Base-Base interactions energy: -247.149 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.076 local terms energy: -120.124313 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -11.995 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -329.561069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.561069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.561069 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.013 local terms energy: -105.455336 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -315.482676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.482676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.482676 (E_RNA) where: Base-Base interactions energy: -215.651 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.380 local terms energy: -99.452359 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -22.512 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: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -217.430333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.430333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.430333 (E_RNA) where: Base-Base interactions energy: -132.429 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.619 local terms energy: -84.382136 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -9.547 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -243.118866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118866 (E_RNA) where: Base-Base interactions energy: -168.452 where: short stacking energy: -70.823 Base-Backbone interact. energy: 1.151 local terms energy: -75.818054 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -124.357075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.357075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.357075 (E_RNA) where: Base-Base interactions energy: -47.699 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.286 local terms energy: -76.372713 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -107.548002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.548002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548002 (E_RNA) where: Base-Base interactions energy: -43.455 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.682 local terms energy: -63.411116 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -391.695455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.695455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.695455 (E_RNA) where: Base-Base interactions energy: -268.470 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.649 local terms energy: -122.576361 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -381.436563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.436563 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.012 local terms energy: -127.394539 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -377.560098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.560098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.560098 (E_RNA) where: Base-Base interactions energy: -251.254 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.614 local terms energy: -125.692508 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.067 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -354.858138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.858138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.858138 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -99.872 Base-Backbone interact. energy: -0.097 local terms energy: -109.927787 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -333.320305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.320305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.320305 (E_RNA) where: Base-Base interactions energy: -226.673 where: short stacking energy: -95.693 Base-Backbone interact. energy: -0.007 local terms energy: -106.640136 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -323.356787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.356787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.356787 (E_RNA) where: Base-Base interactions energy: -223.907 where: short stacking energy: -95.459 Base-Backbone interact. energy: -1.284 local terms energy: -98.165844 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -213.147248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.147248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147248 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -60.214 Base-Backbone interact. energy: 0.820 local terms energy: -87.301966 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -234.155021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155021 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -56.897 Base-Backbone interact. energy: -0.268 local terms energy: -88.391989 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -9.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -130.954756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.954756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.954756 (E_RNA) where: Base-Base interactions energy: -54.833 where: short stacking energy: -38.953 Base-Backbone interact. energy: -0.427 local terms energy: -75.694801 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -115.429272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.429272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.429272 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -39.765 Base-Backbone interact. energy: -0.286 local terms energy: -67.001630 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -401.416943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.416943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.416943 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.524 local terms energy: -133.216378 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -391.051287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.051287 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -111.740 Base-Backbone interact. energy: -0.785 local terms energy: -123.709147 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -17.240 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -388.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.432380 (E_RNA) where: Base-Base interactions energy: -260.717 where: short stacking energy: -114.438 Base-Backbone interact. energy: -0.036 local terms energy: -127.679386 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -337.368238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.368238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.368238 (E_RNA) where: Base-Base interactions energy: -232.138 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.258 local terms energy: -104.972409 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -13.591 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -358.461121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.461121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.461121 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -92.536 Base-Backbone interact. energy: -0.598 local terms energy: -110.415955 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -311.695284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.695284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.695284 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.684 local terms energy: -98.404714 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -215.922354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922354 (E_RNA) where: Base-Base interactions energy: -130.331 where: short stacking energy: -79.048 Base-Backbone interact. energy: 1.405 local terms energy: -86.996795 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -2.005 tors. eta vs tors. theta energy: -19.644 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -246.691518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.691518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.691518 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.132 local terms energy: -86.313998 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -19.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -106.478770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.478770 (E_RNA) where: Base-Base interactions energy: -39.460 where: short stacking energy: -32.397 Base-Backbone interact. energy: -0.119 local terms energy: -66.899551 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: 1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -109.695886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.695886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.695886 (E_RNA) where: Base-Base interactions energy: -43.177 where: short stacking energy: -34.567 Base-Backbone interact. energy: 0.154 local terms energy: -66.673242 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -399.792346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.792346 (E_RNA) where: Base-Base interactions energy: -274.746 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.016 local terms energy: -125.030391 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -379.833456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.833456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.833456 (E_RNA) where: Base-Base interactions energy: -255.371 where: short stacking energy: -114.579 Base-Backbone interact. energy: -1.149 local terms energy: -123.312901 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -339.412277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.412277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.412277 (E_RNA) where: Base-Base interactions energy: -233.898 where: short stacking energy: -99.271 Base-Backbone interact. energy: 0.467 local terms energy: -105.981227 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -372.496305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.496305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.496305 (E_RNA) where: Base-Base interactions energy: -256.910 where: short stacking energy: -116.117 Base-Backbone interact. energy: -1.062 local terms energy: -114.524802 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -317.749223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.749223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.749223 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -84.857 Base-Backbone interact. energy: 1.083 local terms energy: -96.991818 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -23.080 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -349.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.522595 (E_RNA) where: Base-Base interactions energy: -236.841 where: short stacking energy: -100.979 Base-Backbone interact. energy: -0.003 local terms energy: -112.679074 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -31.786 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: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -298.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.286564 (E_RNA) where: Base-Base interactions energy: -184.625 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.194 local terms energy: -113.467031 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -28.543 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: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -200.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.502787 (E_RNA) where: Base-Base interactions energy: -122.463 where: short stacking energy: -56.911 Base-Backbone interact. energy: -0.106 local terms energy: -77.934649 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -128.368346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.368346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.368346 (E_RNA) where: Base-Base interactions energy: -53.069 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.584 local terms energy: -74.715505 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -108.724097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.724097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.724097 (E_RNA) where: Base-Base interactions energy: -41.417 where: short stacking energy: -41.417 Base-Backbone interact. energy: -0.091 local terms energy: -67.216300 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -7.522 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -396.457817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.457817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.457817 (E_RNA) where: Base-Base interactions energy: -271.450 where: short stacking energy: -121.906 Base-Backbone interact. energy: -1.788 local terms energy: -123.220460 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -378.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.493294 (E_RNA) where: Base-Base interactions energy: -251.210 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.015 local terms energy: -127.268283 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -344.072789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.072789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.072789 (E_RNA) where: Base-Base interactions energy: -231.571 where: short stacking energy: -92.581 Base-Backbone interact. energy: -0.154 local terms energy: -112.347753 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -26.191 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -373.370083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.370083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.370083 (E_RNA) where: Base-Base interactions energy: -258.778 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.009 local terms energy: -114.583636 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -14.584 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: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -338.183202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.183202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.183202 (E_RNA) where: Base-Base interactions energy: -223.644 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.163 local terms energy: -114.375945 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -350.343340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.343340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.343340 (E_RNA) where: Base-Base interactions energy: -239.293 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.092 local terms energy: -110.958207 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -314.949644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.949644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.949644 (E_RNA) where: Base-Base interactions energy: -213.450 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.427 local terms energy: -101.072915 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -195.702383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.702383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.702383 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -52.077 Base-Backbone interact. energy: 0.004 local terms energy: -82.268404 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -13.839 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: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -121.724955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724955 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -40.128 Base-Backbone interact. energy: -1.828 local terms energy: -70.449669 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -111.788903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.788903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.788903 (E_RNA) where: Base-Base interactions energy: -48.852 where: short stacking energy: -30.307 Base-Backbone interact. energy: -1.002 local terms energy: -61.934544 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: 3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -386.078905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078905 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -116.041 Base-Backbone interact. energy: -1.843 local terms energy: -123.411527 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -388.144601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.144601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.144601 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -119.616 Base-Backbone interact. energy: -0.598 local terms energy: -129.216762 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -384.063459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063459 (E_RNA) where: Base-Base interactions energy: -269.352 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.223 local terms energy: -114.489296 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -344.205926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.205926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.205926 (E_RNA) where: Base-Base interactions energy: -240.845 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.119 local terms energy: -103.241972 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -361.523065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.523065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.523065 (E_RNA) where: Base-Base interactions energy: -248.209 where: short stacking energy: -106.009 Base-Backbone interact. energy: -0.046 local terms energy: -113.268659 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -326.682903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.682903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.682903 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -86.195 Base-Backbone interact. energy: 0.936 local terms energy: -102.197975 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -295.579606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.579606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.579606 (E_RNA) where: Base-Base interactions energy: -194.334 where: short stacking energy: -77.294 Base-Backbone interact. energy: -0.191 local terms energy: -101.053854 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -20.576 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: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -210.579288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579288 (E_RNA) where: Base-Base interactions energy: -126.168 where: short stacking energy: -64.618 Base-Backbone interact. energy: -0.102 local terms energy: -84.308839 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -118.639718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.639718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639718 (E_RNA) where: Base-Base interactions energy: -56.863 where: short stacking energy: -45.627 Base-Backbone interact. energy: 0.316 local terms energy: -62.092426 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: 0.647 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: 154 Temperature: 1.350000 Total energy: -103.067578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.067578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067578 (E_RNA) where: Base-Base interactions energy: -35.110 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.281 local terms energy: -67.676101 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.406 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: 155 Temperature: 0.900000 Total energy: -391.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.363318 (E_RNA) where: Base-Base interactions energy: -265.791 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.010 local terms energy: -125.562654 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -394.835396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.835396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.835396 (E_RNA) where: Base-Base interactions energy: -265.752 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.021 local terms energy: -129.062966 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -382.450530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.450530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.450530 (E_RNA) where: Base-Base interactions energy: -259.451 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.279 local terms energy: -122.720678 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -374.068335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.068335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.068335 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -115.654 Base-Backbone interact. energy: -0.263 local terms energy: -120.765407 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -17.724 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: 155 Temperature: 1.100000 Total energy: -329.116220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.116220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.116220 (E_RNA) where: Base-Base interactions energy: -230.318 where: short stacking energy: -80.702 Base-Backbone interact. energy: 1.019 local terms energy: -99.816763 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -321.218966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.218966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.218966 (E_RNA) where: Base-Base interactions energy: -218.373 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.911 local terms energy: -101.934793 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -26.603 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: 155 Temperature: 1.200000 Total energy: -318.190025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.190025 (E_RNA) where: Base-Base interactions energy: -208.968 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.889 local terms energy: -108.333494 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -27.513 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -188.916544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.916544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.916544 (E_RNA) where: Base-Base interactions energy: -115.240 where: short stacking energy: -55.967 Base-Backbone interact. energy: -0.349 local terms energy: -73.327716 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -5.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -116.320400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.320400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.320400 (E_RNA) where: Base-Base interactions energy: -42.140 where: short stacking energy: -24.374 Base-Backbone interact. energy: -0.799 local terms energy: -73.381620 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -7.957 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: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -103.400623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.400623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.400623 (E_RNA) where: Base-Base interactions energy: -42.591 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.470 local terms energy: -60.340036 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: 1.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -388.508579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.508579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.508579 (E_RNA) where: Base-Base interactions energy: -262.963 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.032 local terms energy: -125.513331 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -392.891099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.891099 (E_RNA) where: Base-Base interactions energy: -261.417 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.551 local terms energy: -130.923711 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -370.100845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.100845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.100845 (E_RNA) where: Base-Base interactions energy: -253.164 where: short stacking energy: -114.645 Base-Backbone interact. energy: -0.001 local terms energy: -116.935429 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -374.841452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.841452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.841452 (E_RNA) where: Base-Base interactions energy: -252.501 where: short stacking energy: -112.734 Base-Backbone interact. energy: -1.682 local terms energy: -120.658803 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -18.452 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: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -329.093045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093045 (E_RNA) where: Base-Base interactions energy: -217.866 where: short stacking energy: -90.658 Base-Backbone interact. energy: -0.001 local terms energy: -111.225886 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -29.449 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: 156 Temperature: 1.150000 Total energy: -302.869640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.869640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.869640 (E_RNA) where: Base-Base interactions energy: -203.060 where: short stacking energy: -85.125 Base-Backbone interact. energy: 0.053 local terms energy: -99.862705 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -315.021953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.021953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.021953 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -83.824 Base-Backbone interact. energy: 0.348 local terms energy: -96.031115 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -221.967048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.967048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.967048 (E_RNA) where: Base-Base interactions energy: -142.344 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.129 local terms energy: -79.493958 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -119.479053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.479053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.479053 (E_RNA) where: Base-Base interactions energy: -47.532 where: short stacking energy: -39.868 Base-Backbone interact. energy: -0.042 local terms energy: -71.905331 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -120.613143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.613143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.613143 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -26.814 Base-Backbone interact. energy: -0.031 local terms energy: -76.290465 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -395.695364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695364 (E_RNA) where: Base-Base interactions energy: -273.023 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.002 local terms energy: -122.670425 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -389.940613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.940613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.940613 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -121.774 Base-Backbone interact. energy: -0.007 local terms energy: -128.854940 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -372.949407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.949407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.949407 (E_RNA) where: Base-Base interactions energy: -252.759 where: short stacking energy: -113.829 Base-Backbone interact. energy: -0.334 local terms energy: -119.857193 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.412 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -376.144974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.144974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.144974 (E_RNA) where: Base-Base interactions energy: -256.169 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.437 local terms energy: -119.538341 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -12.905 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: 5, replica: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -316.580266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.580266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.580266 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.733 local terms energy: -100.116960 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -335.947457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.947457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.947457 (E_RNA) where: Base-Base interactions energy: -235.279 where: short stacking energy: -95.130 Base-Backbone interact. energy: -0.573 local terms energy: -100.095435 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -23.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -308.552175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.552175 (E_RNA) where: Base-Base interactions energy: -207.465 where: short stacking energy: -86.912 Base-Backbone interact. energy: -1.477 local terms energy: -99.610525 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -23.970 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -237.638681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.638681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.638681 (E_RNA) where: Base-Base interactions energy: -147.418 where: short stacking energy: -68.078 Base-Backbone interact. energy: -0.105 local terms energy: -90.115548 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -16.476 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: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -115.540625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540625 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -44.634 Base-Backbone interact. energy: -0.131 local terms energy: -66.479282 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -5.409 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -114.215468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.215468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.215468 (E_RNA) where: Base-Base interactions energy: -66.212 where: short stacking energy: -29.435 Base-Backbone interact. energy: -1.038 local terms energy: -46.965431 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -9.707 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: 5.034 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -386.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.152723 (E_RNA) where: Base-Base interactions energy: -256.577 where: short stacking energy: -117.646 Base-Backbone interact. energy: -0.001 local terms energy: -129.575036 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -377.694406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.694406 (E_RNA) where: Base-Base interactions energy: -251.634 where: short stacking energy: -103.859 Base-Backbone interact. energy: -0.047 local terms energy: -126.013934 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -376.725442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.725442 (E_RNA) where: Base-Base interactions energy: -263.338 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.671 local terms energy: -112.716874 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -361.256525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256525 (E_RNA) where: Base-Base interactions energy: -247.843 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.807 local terms energy: -112.605946 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -33.971 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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -340.645980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.645980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.645980 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.013 local terms energy: -107.197125 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -318.992808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.992808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.992808 (E_RNA) where: Base-Base interactions energy: -212.684 where: short stacking energy: -79.979 Base-Backbone interact. energy: 0.694 local terms energy: -107.003528 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -289.717916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.717916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.717916 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.069 local terms energy: -93.955761 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -227.979185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.979185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.979185 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.640 local terms energy: -88.692469 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -110.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.005248 (E_RNA) where: Base-Base interactions energy: -36.459 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.062 local terms energy: -73.483968 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -103.529964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.529964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.529964 (E_RNA) where: Base-Base interactions energy: -34.973 where: short stacking energy: -27.719 Base-Backbone interact. energy: -0.973 local terms energy: -67.583958 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -396.589666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.589666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.589666 (E_RNA) where: Base-Base interactions energy: -269.337 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.627 local terms energy: -126.625806 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -389.002427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.002427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.002427 (E_RNA) where: Base-Base interactions energy: -266.254 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.130 local terms energy: -122.618790 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -372.035144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.035144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.035144 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.773 local terms energy: -114.870431 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -371.195926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.195926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.195926 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -112.399 Base-Backbone interact. energy: 1.423 local terms energy: -121.896880 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -330.194087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.194087 (E_RNA) where: Base-Base interactions energy: -223.726 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.175 local terms energy: -106.292456 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -328.684437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.684437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.684437 (E_RNA) where: Base-Base interactions energy: -222.018 where: short stacking energy: -87.961 Base-Backbone interact. energy: 0.228 local terms energy: -106.894604 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -317.482046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.482046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.482046 (E_RNA) where: Base-Base interactions energy: -209.245 where: short stacking energy: -86.003 Base-Backbone interact. energy: -0.245 local terms energy: -107.992246 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -267.945547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.945547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.945547 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -77.584 Base-Backbone interact. energy: 2.447 local terms energy: -74.684346 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -13.011 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: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -118.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.714757 (E_RNA) where: Base-Base interactions energy: -32.074 where: short stacking energy: -32.074 Base-Backbone interact. energy: 1.340 local terms energy: -87.981150 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -107.533363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.533363 (E_RNA) where: Base-Base interactions energy: -36.898 where: short stacking energy: -33.936 Base-Backbone interact. energy: -1.142 local terms energy: -69.493368 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -14.767 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) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -399.171856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.171856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.171856 (E_RNA) where: Base-Base interactions energy: -270.202 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.487 local terms energy: -128.482638 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -384.171539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.171539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171539 (E_RNA) where: Base-Base interactions energy: -262.474 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.514 local terms energy: -121.183342 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -374.641257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.641257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.641257 (E_RNA) where: Base-Base interactions energy: -251.136 where: short stacking energy: -109.614 Base-Backbone interact. energy: -0.202 local terms energy: -123.302998 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -359.559720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.559720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.559720 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -108.048 Base-Backbone interact. energy: -0.662 local terms energy: -113.455170 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -32.858 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -328.529053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529053 (E_RNA) where: Base-Base interactions energy: -224.072 where: short stacking energy: -92.314 Base-Backbone interact. energy: -0.022 local terms energy: -104.434864 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -319.230360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.230360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.230360 (E_RNA) where: Base-Base interactions energy: -214.315 where: short stacking energy: -85.100 Base-Backbone interact. energy: -0.025 local terms energy: -104.890738 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -29.168 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -297.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.129294 (E_RNA) where: Base-Base interactions energy: -213.603 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.163 local terms energy: -83.363411 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -298.847417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.847417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.847417 (E_RNA) where: Base-Base interactions energy: -196.526 where: short stacking energy: -80.483 Base-Backbone interact. energy: -0.866 local terms energy: -101.455958 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -20.345 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -119.491459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.491459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.491459 (E_RNA) where: Base-Base interactions energy: -49.793 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.110 local terms energy: -69.588921 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -107.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.796227 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.263 local terms energy: -59.587241 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: 3.139 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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -395.129423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.129423 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -124.389 Base-Backbone interact. energy: -1.935 local terms energy: -123.874666 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -398.727429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.727429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.727429 (E_RNA) where: Base-Base interactions energy: -271.133 where: short stacking energy: -123.447 Base-Backbone interact. energy: -0.119 local terms energy: -127.475934 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.759 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -375.090537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090537 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.508 local terms energy: -114.097024 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -380.835039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.835039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.835039 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -114.599 Base-Backbone interact. energy: 0.776 local terms energy: -120.667940 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -30.723 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -329.806130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.806130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.806130 (E_RNA) where: Base-Base interactions energy: -223.313 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.374 local terms energy: -106.118938 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -24.260 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: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -303.892157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.892157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.892157 (E_RNA) where: Base-Base interactions energy: -198.279 where: short stacking energy: -77.092 Base-Backbone interact. energy: 0.061 local terms energy: -105.674086 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -313.273348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.273348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.273348 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -82.848 Base-Backbone interact. energy: -0.118 local terms energy: -101.265333 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -29.100 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: 161 Temperature: 1.250000 Total energy: -299.427679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.427679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.427679 (E_RNA) where: Base-Base interactions energy: -212.353 where: short stacking energy: -83.226 Base-Backbone interact. energy: 0.323 local terms energy: -87.397607 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -21.953 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: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -112.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.461199 (E_RNA) where: Base-Base interactions energy: -51.215 where: short stacking energy: -47.262 Base-Backbone interact. energy: 1.236 local terms energy: -62.481834 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -3.181 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -98.280717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.280717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.280717 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -26.235 Base-Backbone interact. energy: 0.371 local terms energy: -62.781860 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: 1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -397.168939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.168939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.168939 (E_RNA) where: Base-Base interactions energy: -272.988 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.487 local terms energy: -123.694366 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -386.322015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.322015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.322015 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.086 local terms energy: -125.949314 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -33.604 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: 162 Temperature: 1.000000 Total energy: -380.207891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.207891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.207891 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.005 local terms energy: -126.589212 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.018 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -366.151040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.151040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.151040 (E_RNA) where: Base-Base interactions energy: -246.029 where: short stacking energy: -107.580 Base-Backbone interact. energy: -0.004 local terms energy: -120.117532 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -340.429800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.429800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.429800 (E_RNA) where: Base-Base interactions energy: -226.109 where: short stacking energy: -97.461 Base-Backbone interact. energy: -0.144 local terms energy: -114.177073 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -334.028827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.028827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.028827 (E_RNA) where: Base-Base interactions energy: -223.327 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.875 local terms energy: -109.826950 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -19.559 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -307.786335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.786335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.786335 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -86.466 Base-Backbone interact. energy: -0.157 local terms energy: -93.004130 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -17.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -309.255075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.255075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.255075 (E_RNA) where: Base-Base interactions energy: -209.924 where: short stacking energy: -86.529 Base-Backbone interact. energy: -0.144 local terms energy: -99.187386 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -25.458 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -119.281671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.281671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281671 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -45.006 Base-Backbone interact. energy: 1.182 local terms energy: -71.654250 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -6.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -99.042330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.042330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.042330 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -23.790 Base-Backbone interact. energy: 0.353 local terms energy: -65.212379 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -386.184277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184277 (E_RNA) where: Base-Base interactions energy: -261.003 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.587 local terms energy: -124.594319 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -33.068 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: 163 Temperature: 0.950000 Total energy: -385.706444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.706444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.706444 (E_RNA) where: Base-Base interactions energy: -266.270 where: short stacking energy: -118.276 Base-Backbone interact. energy: -0.080 local terms energy: -119.355836 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -380.647541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.647541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.647541 (E_RNA) where: Base-Base interactions energy: -256.861 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.628 local terms energy: -123.158682 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -18.199 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -362.161619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.161619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.161619 (E_RNA) where: Base-Base interactions energy: -244.997 where: short stacking energy: -102.734 Base-Backbone interact. energy: -0.809 local terms energy: -116.355422 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -326.060399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.060399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060399 (E_RNA) where: Base-Base interactions energy: -236.272 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.119 local terms energy: -89.668839 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -22.286 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: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -316.935942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.935942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.935942 (E_RNA) where: Base-Base interactions energy: -214.592 where: short stacking energy: -91.630 Base-Backbone interact. energy: -1.180 local terms energy: -101.164518 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -315.428198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.428198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.428198 (E_RNA) where: Base-Base interactions energy: -220.758 where: short stacking energy: -86.928 Base-Backbone interact. energy: -0.005 local terms energy: -94.665250 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -311.850540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.850540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.850540 (E_RNA) where: Base-Base interactions energy: -211.546 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.057 local terms energy: -100.247511 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -27.320 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -116.592951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.592951 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -39.256 Base-Backbone interact. energy: -1.057 local terms energy: -74.640794 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -0.614 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -100.385419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.385419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.385419 (E_RNA) where: Base-Base interactions energy: -31.082 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.222 local terms energy: -69.081284 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -5.320 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -394.276923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.276923 (E_RNA) where: Base-Base interactions energy: -263.925 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.105 local terms energy: -130.246040 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -22.680 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: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -394.043667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.043667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.043667 (E_RNA) where: Base-Base interactions energy: -264.584 where: short stacking energy: -119.258 Base-Backbone interact. energy: -2.327 local terms energy: -127.132571 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -383.213914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213914 (E_RNA) where: Base-Base interactions energy: -260.304 where: short stacking energy: -113.673 Base-Backbone interact. energy: -1.667 local terms energy: -121.242206 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -372.503429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503429 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.026 local terms energy: -117.186137 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -14.793 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -335.744142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.744142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.744142 (E_RNA) where: Base-Base interactions energy: -232.182 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.006 local terms energy: -103.556444 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -310.002728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.002728 (E_RNA) where: Base-Base interactions energy: -214.148 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.503 local terms energy: -95.352197 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -320.389491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389491 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -93.118 Base-Backbone interact. energy: -0.113 local terms energy: -100.637583 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -278.014139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.014139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.014139 (E_RNA) where: Base-Base interactions energy: -181.309 where: short stacking energy: -75.502 Base-Backbone interact. energy: -0.506 local terms energy: -96.199312 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -16.749 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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -112.735638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.735638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.735638 (E_RNA) where: Base-Base interactions energy: -39.598 where: short stacking energy: -39.522 Base-Backbone interact. energy: 1.492 local terms energy: -74.630192 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -96.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.808404 (E_RNA) where: Base-Base interactions energy: -26.499 where: short stacking energy: -25.474 Base-Backbone interact. energy: 0.068 local terms energy: -70.376670 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.674 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -395.559507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.559507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.559507 (E_RNA) where: Base-Base interactions energy: -262.363 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.600 local terms energy: -132.596377 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -378.869637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869637 (E_RNA) where: Base-Base interactions energy: -257.534 where: short stacking energy: -118.289 Base-Backbone interact. energy: -0.522 local terms energy: -120.813932 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.343 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -387.230280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.230280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.230280 (E_RNA) where: Base-Base interactions energy: -265.433 where: short stacking energy: -124.712 Base-Backbone interact. energy: -0.038 local terms energy: -121.759161 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -359.163845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.163845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.163845 (E_RNA) where: Base-Base interactions energy: -248.817 where: short stacking energy: -110.851 Base-Backbone interact. energy: 0.060 local terms energy: -110.406244 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -28.990 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: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -332.714758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714758 (E_RNA) where: Base-Base interactions energy: -224.004 where: short stacking energy: -99.365 Base-Backbone interact. energy: -0.007 local terms energy: -108.704258 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -23.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -319.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.965960 (E_RNA) where: Base-Base interactions energy: -213.119 where: short stacking energy: -89.279 Base-Backbone interact. energy: -1.201 local terms energy: -105.646188 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -28.613 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -295.658975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.658975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.658975 (E_RNA) where: Base-Base interactions energy: -198.347 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.284 local terms energy: -97.027263 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -248.226570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.226570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.226570 (E_RNA) where: Base-Base interactions energy: -158.840 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.906 local terms energy: -88.480545 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -125.264822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.264822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.264822 (E_RNA) where: Base-Base interactions energy: -47.790 where: short stacking energy: -36.792 Base-Backbone interact. energy: 0.474 local terms energy: -77.948739 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -115.102617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.102617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.102617 (E_RNA) where: Base-Base interactions energy: -34.817 where: short stacking energy: -32.982 Base-Backbone interact. energy: 0.062 local terms energy: -80.347517 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -3.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -395.924403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.924403 (E_RNA) where: Base-Base interactions energy: -271.241 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.057 local terms energy: -124.625782 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -382.962332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962332 (E_RNA) where: Base-Base interactions energy: -268.901 where: short stacking energy: -118.590 Base-Backbone interact. energy: -1.235 local terms energy: -112.827152 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -364.520545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.520545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.520545 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.128 local terms energy: -118.262001 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -369.881227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.881227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.881227 (E_RNA) where: Base-Base interactions energy: -252.283 where: short stacking energy: -112.757 Base-Backbone interact. energy: 0.792 local terms energy: -118.390603 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -310.008809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.008809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.008809 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -91.410 Base-Backbone interact. energy: -0.318 local terms energy: -93.077081 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -24.623 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -322.679457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.679457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.679457 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -82.686 Base-Backbone interact. energy: -0.407 local terms energy: -113.726394 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.150 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -321.589133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.589133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.589133 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.647 local terms energy: -103.228963 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -248.817853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.817853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.817853 (E_RNA) where: Base-Base interactions energy: -159.541 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.208 local terms energy: -89.068211 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.759 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -118.152741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.152741 (E_RNA) where: Base-Base interactions energy: -43.500 where: short stacking energy: -31.252 Base-Backbone interact. energy: -0.178 local terms energy: -74.474704 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -93.935654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.935654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.935654 (E_RNA) where: Base-Base interactions energy: -28.995 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.487 local terms energy: -64.453698 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: 3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -393.530078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.530078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.530078 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -121.472 Base-Backbone interact. energy: -0.000 local terms energy: -129.857294 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.279 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: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -386.880462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880462 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.011 local terms energy: -126.403049 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -19.047 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -383.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.209879 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.004 local terms energy: -120.865996 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -16.971 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -356.000895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.000895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.000895 (E_RNA) where: Base-Base interactions energy: -243.381 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.009 local terms energy: -112.611517 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -14.125 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -315.541241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541241 (E_RNA) where: Base-Base interactions energy: -221.746 where: short stacking energy: -85.550 Base-Backbone interact. energy: 3.721 local terms energy: -97.516157 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -19.352 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: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -310.207486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.207486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.207486 (E_RNA) where: Base-Base interactions energy: -210.077 where: short stacking energy: -88.113 Base-Backbone interact. energy: -0.030 local terms energy: -100.100632 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -316.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129349 (E_RNA) where: Base-Base interactions energy: -214.097 where: short stacking energy: -89.163 Base-Backbone interact. energy: -0.533 local terms energy: -101.499356 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -27.964 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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -247.024988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.024988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.024988 (E_RNA) where: Base-Base interactions energy: -160.360 where: short stacking energy: -63.034 Base-Backbone interact. energy: -0.293 local terms energy: -86.371150 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -116.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.739407 (E_RNA) where: Base-Base interactions energy: -46.246 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.196 local terms energy: -70.297024 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -2.729 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -105.332689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.332689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332689 (E_RNA) where: Base-Base interactions energy: -33.849 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.528 local terms energy: -70.956072 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -401.736184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.736184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.736184 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.101 local terms energy: -134.320912 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.204 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: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -384.477130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477130 (E_RNA) where: Base-Base interactions energy: -255.720 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.027 local terms energy: -128.730044 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -13.700 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: 168 Temperature: 1.000000 Total energy: -374.030171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.030171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.030171 (E_RNA) where: Base-Base interactions energy: -253.211 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.378 local terms energy: -120.440971 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.552 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: 168 Temperature: 1.050000 Total energy: -383.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.252346 (E_RNA) where: Base-Base interactions energy: -271.650 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.593 local terms energy: -111.009285 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -321.950960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.950960 (E_RNA) where: Base-Base interactions energy: -215.920 where: short stacking energy: -85.157 Base-Backbone interact. energy: -0.326 local terms energy: -105.705146 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -27.051 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -304.374870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.374870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.374870 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -85.679 Base-Backbone interact. energy: -2.593 local terms energy: -100.238212 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -21.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -314.529117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.529117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.529117 (E_RNA) where: Base-Base interactions energy: -208.789 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.001 local terms energy: -105.739455 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -13.230 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -287.768905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.768905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.768905 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.054 local terms energy: -95.226045 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -18.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -123.832261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.832261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.832261 (E_RNA) where: Base-Base interactions energy: -53.100 where: short stacking energy: -53.100 Base-Backbone interact. energy: 1.711 local terms energy: -72.443256 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -2.431 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -108.863301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.863301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.863301 (E_RNA) where: Base-Base interactions energy: -50.913 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.418 local terms energy: -57.532191 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: 0.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -387.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.250129 (E_RNA) where: Base-Base interactions energy: -263.091 where: short stacking energy: -120.052 Base-Backbone interact. energy: -0.508 local terms energy: -123.651191 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -376.582646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.582646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.582646 (E_RNA) where: Base-Base interactions energy: -253.707 where: short stacking energy: -118.175 Base-Backbone interact. energy: -0.674 local terms energy: -122.201322 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -381.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.991488 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.264 local terms energy: -124.548009 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -335.525059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.525059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525059 (E_RNA) where: Base-Base interactions energy: -221.879 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.314 local terms energy: -113.332583 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -363.006814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.006814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.006814 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.494 local terms energy: -107.231746 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -346.437451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437451 (E_RNA) where: Base-Base interactions energy: -234.403 where: short stacking energy: -103.413 Base-Backbone interact. energy: 0.330 local terms energy: -112.364488 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -30.162 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: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -309.321653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.321653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.321653 (E_RNA) where: Base-Base interactions energy: -211.692 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.625 local terms energy: -97.004040 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -247.420477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.420477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.420477 (E_RNA) where: Base-Base interactions energy: -146.423 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.058 local terms energy: -100.939259 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -108.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.639601 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -34.276 Base-Backbone interact. energy: -0.345 local terms energy: -73.499875 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -112.245255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.245255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.245255 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -30.122 Base-Backbone interact. energy: -1.262 local terms energy: -66.915171 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -392.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.659996 (E_RNA) where: Base-Base interactions energy: -266.833 where: short stacking energy: -117.183 Base-Backbone interact. energy: -0.013 local terms energy: -125.813121 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.044 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: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -377.280850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.280850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.280850 (E_RNA) where: Base-Base interactions energy: -258.209 where: short stacking energy: -113.278 Base-Backbone interact. energy: -0.275 local terms energy: -118.797521 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -381.718203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.718203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.718203 (E_RNA) where: Base-Base interactions energy: -259.367 where: short stacking energy: -127.168 Base-Backbone interact. energy: -0.443 local terms energy: -121.908331 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -337.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.772346 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.330 local terms energy: -116.747592 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -18.753 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -358.327789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.327789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.327789 (E_RNA) where: Base-Base interactions energy: -237.995 where: short stacking energy: -103.890 Base-Backbone interact. energy: -0.094 local terms energy: -120.238348 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -350.511284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.511284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.511284 (E_RNA) where: Base-Base interactions energy: -236.462 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.010 local terms energy: -114.038356 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -320.593937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.593937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.593937 (E_RNA) where: Base-Base interactions energy: -215.703 where: short stacking energy: -89.924 Base-Backbone interact. energy: -0.044 local terms energy: -104.847499 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -283.012207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.012207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.012207 (E_RNA) where: Base-Base interactions energy: -196.923 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.857 local terms energy: -85.232970 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -16.801 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: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -138.232380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.232380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.232380 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.263 local terms energy: -76.690886 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -102.127419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.127419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.127419 (E_RNA) where: Base-Base interactions energy: -28.858 where: short stacking energy: -25.647 Base-Backbone interact. energy: -0.319 local terms energy: -72.950679 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -401.508770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.508770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508770 (E_RNA) where: Base-Base interactions energy: -278.795 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.459 local terms energy: -122.254668 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -38.053 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: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -384.094501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.094501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.094501 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -113.558 Base-Backbone interact. energy: -0.396 local terms energy: -116.803248 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -377.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.204784 (E_RNA) where: Base-Base interactions energy: -257.358 where: short stacking energy: -112.191 Base-Backbone interact. energy: -0.007 local terms energy: -119.839503 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -361.330004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.330004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.330004 (E_RNA) where: Base-Base interactions energy: -245.033 where: short stacking energy: -106.444 Base-Backbone interact. energy: 0.527 local terms energy: -116.823584 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -338.352219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.352219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.352219 (E_RNA) where: Base-Base interactions energy: -229.000 where: short stacking energy: -95.229 Base-Backbone interact. energy: -0.429 local terms energy: -108.922980 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -346.570158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.570158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.570158 (E_RNA) where: Base-Base interactions energy: -228.952 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.004 local terms energy: -117.614297 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -30.012 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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -336.445063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.445063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.445063 (E_RNA) where: Base-Base interactions energy: -209.563 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.129 local terms energy: -126.752995 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -286.776228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.776228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.776228 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.786 local terms energy: -102.308329 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -135.756915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.756915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.756915 (E_RNA) where: Base-Base interactions energy: -58.536 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.279 local terms energy: -76.941981 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -121.100395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.100395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.100395 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -32.504 Base-Backbone interact. energy: -0.565 local terms energy: -68.576955 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.320 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: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -376.334243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.334243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.334243 (E_RNA) where: Base-Base interactions energy: -258.661 where: short stacking energy: -111.958 Base-Backbone interact. energy: -0.870 local terms energy: -116.803341 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -30.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -391.924646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.924646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.924646 (E_RNA) where: Base-Base interactions energy: -267.732 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.369 local terms energy: -123.823451 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -19.053 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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -366.335758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.335758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.335758 (E_RNA) where: Base-Base interactions energy: -254.965 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.758 local terms energy: -110.613053 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -30.519 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.977409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.977409 (E_RNA) where: Base-Base interactions energy: -252.622 where: short stacking energy: -116.073 Base-Backbone interact. energy: -0.012 local terms energy: -118.343404 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -15.548 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -362.019008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.019008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.019008 (E_RNA) where: Base-Base interactions energy: -244.681 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.043 local terms energy: -117.295960 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -31.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -327.574428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574428 (E_RNA) where: Base-Base interactions energy: -225.716 where: short stacking energy: -80.818 Base-Backbone interact. energy: 0.132 local terms energy: -101.990185 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -299.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.409821 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -81.579 Base-Backbone interact. energy: -1.400 local terms energy: -100.561195 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -273.504153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.504153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.504153 (E_RNA) where: Base-Base interactions energy: -182.056 where: short stacking energy: -73.025 Base-Backbone interact. energy: 0.603 local terms energy: -92.050886 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -116.312054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.312054 (E_RNA) where: Base-Base interactions energy: -46.388 where: short stacking energy: -35.020 Base-Backbone interact. energy: -0.319 local terms energy: -69.605399 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -109.118020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118020 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.287 local terms energy: -64.719511 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -9.687 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.735 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: 173 Temperature: 0.900000 Total energy: -380.564740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.564740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.564740 (E_RNA) where: Base-Base interactions energy: -259.792 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.436 local terms energy: -120.336392 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.936 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -391.950483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.950483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.950483 (E_RNA) where: Base-Base interactions energy: -269.774 where: short stacking energy: -123.725 Base-Backbone interact. energy: -0.068 local terms energy: -122.108164 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -365.899445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.899445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.899445 (E_RNA) where: Base-Base interactions energy: -244.622 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.096 local terms energy: -121.180808 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -375.685463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685463 (E_RNA) where: Base-Base interactions energy: -254.708 where: short stacking energy: -111.570 Base-Backbone interact. energy: -0.017 local terms energy: -120.960155 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -356.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.288426 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -108.783 Base-Backbone interact. energy: -0.273 local terms energy: -115.533253 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -314.774199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.774199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.774199 (E_RNA) where: Base-Base interactions energy: -223.052 where: short stacking energy: -93.011 Base-Backbone interact. energy: 4.104 local terms energy: -95.825954 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -308.577138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.577138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.577138 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.459 local terms energy: -100.175646 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -249.325232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.325232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.325232 (E_RNA) where: Base-Base interactions energy: -159.182 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.899 local terms energy: -89.244422 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -18.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -114.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.392541 (E_RNA) where: Base-Base interactions energy: -33.494 where: short stacking energy: -20.414 Base-Backbone interact. energy: -1.196 local terms energy: -79.702859 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.046 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -109.027587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.027587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.027587 (E_RNA) where: Base-Base interactions energy: -37.641 where: short stacking energy: -33.951 Base-Backbone interact. energy: -0.202 local terms energy: -71.184412 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -392.047312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.047312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.047312 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -118.128 Base-Backbone interact. energy: -0.760 local terms energy: -126.246367 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -385.745271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.745271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.745271 (E_RNA) where: Base-Base interactions energy: -264.695 where: short stacking energy: -124.111 Base-Backbone interact. energy: -0.301 local terms energy: -120.749153 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -373.415426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.415426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.415426 (E_RNA) where: Base-Base interactions energy: -261.017 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.039 local terms energy: -112.358682 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -18.192 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -369.492571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492571 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.296 local terms energy: -116.974662 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -363.568844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.568844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.568844 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.460 local terms energy: -117.524631 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -16.521 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -317.474867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.474867 (E_RNA) where: Base-Base interactions energy: -218.753 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.335 local terms energy: -98.386150 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -316.354946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.354946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.354946 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.027 local terms energy: -106.578270 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -260.108866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.108866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.108866 (E_RNA) where: Base-Base interactions energy: -164.658 where: short stacking energy: -88.055 Base-Backbone interact. energy: -0.076 local terms energy: -95.375472 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -113.506004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.506004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.506004 (E_RNA) where: Base-Base interactions energy: -42.558 where: short stacking energy: -35.294 Base-Backbone interact. energy: -1.133 local terms energy: -69.815809 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -107.995659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995659 (E_RNA) where: Base-Base interactions energy: -36.424 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.690 local terms energy: -70.881979 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -395.972718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.972718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.972718 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.077 local terms energy: -130.981508 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -375.098708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.098708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.098708 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.024 local terms energy: -123.646053 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -373.008318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.008318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.008318 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.040 local terms energy: -114.086889 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.389 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -362.151841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.151841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.151841 (E_RNA) where: Base-Base interactions energy: -246.376 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.239 local terms energy: -115.536359 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -31.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -369.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813748 (E_RNA) where: Base-Base interactions energy: -245.482 where: short stacking energy: -116.894 Base-Backbone interact. energy: -0.001 local terms energy: -124.330666 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -17.448 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -339.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.918683 (E_RNA) where: Base-Base interactions energy: -229.643 where: short stacking energy: -95.138 Base-Backbone interact. energy: -0.756 local terms energy: -109.519500 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -29.022 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: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -313.204440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.204440 (E_RNA) where: Base-Base interactions energy: -206.100 where: short stacking energy: -87.637 Base-Backbone interact. energy: -1.152 local terms energy: -105.952243 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -26.923 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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -236.635139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.635139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.635139 (E_RNA) where: Base-Base interactions energy: -146.333 where: short stacking energy: -64.483 Base-Backbone interact. energy: -1.398 local terms energy: -88.904175 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -125.164969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.164969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.164969 (E_RNA) where: Base-Base interactions energy: -55.772 where: short stacking energy: -50.317 Base-Backbone interact. energy: -0.066 local terms energy: -69.326236 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -105.948425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.948425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.948425 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -25.531 Base-Backbone interact. energy: 0.140 local terms energy: -67.512408 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 4.444 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -389.806607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.806607 (E_RNA) where: Base-Base interactions energy: -256.177 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.016 local terms energy: -133.613032 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -388.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.661049 (E_RNA) where: Base-Base interactions energy: -266.631 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.647 local terms energy: -121.382653 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -377.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.834414 (E_RNA) where: Base-Base interactions energy: -257.366 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.049 local terms energy: -120.418927 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.797 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -378.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.736441 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -115.437 Base-Backbone interact. energy: 0.646 local terms energy: -122.268686 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -358.800579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.800579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800579 (E_RNA) where: Base-Base interactions energy: -250.975 where: short stacking energy: -111.096 Base-Backbone interact. energy: -0.691 local terms energy: -107.134786 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -320.548928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.548928 (E_RNA) where: Base-Base interactions energy: -206.944 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.371 local terms energy: -113.234705 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -298.940797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.940797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.940797 (E_RNA) where: Base-Base interactions energy: -207.432 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.723 local terms energy: -90.785463 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -255.577045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.577045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.577045 (E_RNA) where: Base-Base interactions energy: -170.888 where: short stacking energy: -75.246 Base-Backbone interact. energy: -0.388 local terms energy: -84.300612 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.690 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: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -118.327130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327130 (E_RNA) where: Base-Base interactions energy: -44.604 where: short stacking energy: -31.219 Base-Backbone interact. energy: -1.468 local terms energy: -72.254563 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: 2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -104.273369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.273369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.273369 (E_RNA) where: Base-Base interactions energy: -31.256 where: short stacking energy: -30.185 Base-Backbone interact. energy: -0.360 local terms energy: -72.656944 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -2.470 tors. eta vs tors. theta energy: 1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -386.223499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.223499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.223499 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.000 local terms energy: -120.760206 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -382.939748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939748 (E_RNA) where: Base-Base interactions energy: -257.491 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.069 local terms energy: -125.380452 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -383.198492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.198492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.198492 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.853 local terms energy: -121.636739 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -35.289 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -384.059674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059674 (E_RNA) where: Base-Base interactions energy: -266.341 where: short stacking energy: -118.859 Base-Backbone interact. energy: -0.001 local terms energy: -117.717957 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -19.106 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: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -358.290392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290392 (E_RNA) where: Base-Base interactions energy: -245.860 where: short stacking energy: -114.254 Base-Backbone interact. energy: -0.113 local terms energy: -112.317520 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -336.718378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.718378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.718378 (E_RNA) where: Base-Base interactions energy: -226.899 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.515 local terms energy: -109.304449 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -287.185935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.185935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.185935 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -83.065 Base-Backbone interact. energy: -1.051 local terms energy: -92.843551 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.299 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: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -266.989341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.989341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.989341 (E_RNA) where: Base-Base interactions energy: -177.936 where: short stacking energy: -74.292 Base-Backbone interact. energy: -0.301 local terms energy: -88.752072 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -112.465078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.465078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.465078 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.163 local terms energy: -68.051680 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -15.915 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -117.288666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288666 (E_RNA) where: Base-Base interactions energy: -50.514 where: short stacking energy: -34.867 Base-Backbone interact. energy: -1.325 local terms energy: -65.449628 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -400.625754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.625754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625754 (E_RNA) where: Base-Base interactions energy: -272.990 where: short stacking energy: -128.462 Base-Backbone interact. energy: -0.111 local terms energy: -127.524744 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -389.902223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.902223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.902223 (E_RNA) where: Base-Base interactions energy: -263.946 where: short stacking energy: -112.167 Base-Backbone interact. energy: -1.667 local terms energy: -124.289325 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -372.435058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435058 (E_RNA) where: Base-Base interactions energy: -248.166 where: short stacking energy: -116.092 Base-Backbone interact. energy: 0.407 local terms energy: -124.676414 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -377.923251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.923251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.923251 (E_RNA) where: Base-Base interactions energy: -252.675 where: short stacking energy: -117.828 Base-Backbone interact. energy: -0.132 local terms energy: -125.116126 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -329.498868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.498868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.498868 (E_RNA) where: Base-Base interactions energy: -218.453 where: short stacking energy: -92.695 Base-Backbone interact. energy: -0.012 local terms energy: -111.033397 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -27.970 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -328.887110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.887110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.887110 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -94.366 Base-Backbone interact. energy: 0.324 local terms energy: -117.654685 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -272.766603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.766603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.766603 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.036 local terms energy: -92.340590 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -272.538886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.538886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.538886 (E_RNA) where: Base-Base interactions energy: -182.763 where: short stacking energy: -75.595 Base-Backbone interact. energy: -0.592 local terms energy: -89.183832 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -115.288094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.288094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.288094 (E_RNA) where: Base-Base interactions energy: -50.003 where: short stacking energy: -36.451 Base-Backbone interact. energy: 0.683 local terms energy: -65.967931 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -6.875 tors. eta vs tors. theta energy: 2.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -109.844059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.844059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.844059 (E_RNA) where: Base-Base interactions energy: -44.857 where: short stacking energy: -36.001 Base-Backbone interact. energy: 0.390 local terms energy: -65.376819 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.054524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.054524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.054524 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.281 local terms energy: -128.943034 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -391.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.357271 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.241 local terms energy: -130.605280 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.509 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: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -370.424922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424922 (E_RNA) where: Base-Base interactions energy: -252.212 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.002 local terms energy: -118.210632 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -370.128182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.128182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.128182 (E_RNA) where: Base-Base interactions energy: -258.468 where: short stacking energy: -105.945 Base-Backbone interact. energy: -0.008 local terms energy: -111.651548 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -312.440835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440835 (E_RNA) where: Base-Base interactions energy: -223.033 where: short stacking energy: -92.238 Base-Backbone interact. energy: -0.399 local terms energy: -89.009191 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -294.349809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.349809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.349809 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -83.191 Base-Backbone interact. energy: -0.679 local terms energy: -103.745437 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -24.309 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -308.772552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.772552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.772552 (E_RNA) where: Base-Base interactions energy: -202.565 where: short stacking energy: -96.454 Base-Backbone interact. energy: -0.154 local terms energy: -106.054117 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -26.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -282.088678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.088678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.088678 (E_RNA) where: Base-Base interactions energy: -187.348 where: short stacking energy: -76.535 Base-Backbone interact. energy: -0.286 local terms energy: -94.454900 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -19.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -112.692444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.692444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.692444 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.152 local terms energy: -69.685417 where: bonds (distance) C4'-P energy: -12.511 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -8.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -111.285559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.285559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.285559 (E_RNA) where: Base-Base interactions energy: -51.487 where: short stacking energy: -38.610 Base-Backbone interact. energy: -0.274 local terms energy: -59.524785 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -395.579633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.579633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.579633 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.548 local terms energy: -130.084946 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -377.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.508282 (E_RNA) where: Base-Base interactions energy: -257.219 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.034 local terms energy: -120.255668 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -384.779718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.779718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.779718 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.166 local terms energy: -124.011534 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -367.709862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.709862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.709862 (E_RNA) where: Base-Base interactions energy: -248.340 where: short stacking energy: -116.033 Base-Backbone interact. energy: -0.423 local terms energy: -118.945938 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.915 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: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -322.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.713735 (E_RNA) where: Base-Base interactions energy: -223.064 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.677 local terms energy: -98.972756 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -291.836299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.836299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.836299 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.355 local terms energy: -92.079642 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -24.062 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -305.184239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.184239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.184239 (E_RNA) where: Base-Base interactions energy: -194.664 where: short stacking energy: -84.392 Base-Backbone interact. energy: -0.651 local terms energy: -109.869009 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -28.149 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: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -291.394502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.394502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.394502 (E_RNA) where: Base-Base interactions energy: -207.537 where: short stacking energy: -93.795 Base-Backbone interact. energy: -0.169 local terms energy: -83.687966 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -109.087430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.087430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.087430 (E_RNA) where: Base-Base interactions energy: -36.185 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.279 local terms energy: -72.622638 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -104.387161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.387161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387161 (E_RNA) where: Base-Base interactions energy: -46.428 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.416 local terms energy: -57.543340 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: 2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -401.996871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.996871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.996871 (E_RNA) where: Base-Base interactions energy: -282.582 where: short stacking energy: -120.115 Base-Backbone interact. energy: -1.006 local terms energy: -118.409487 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -15.418 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -380.473562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.473562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.473562 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -114.348 Base-Backbone interact. energy: -0.163 local terms energy: -113.686048 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -374.984895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984895 (E_RNA) where: Base-Base interactions energy: -246.350 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.638 local terms energy: -127.997054 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.966 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: 181 Temperature: 1.050000 Total energy: -369.224365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.224365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.224365 (E_RNA) where: Base-Base interactions energy: -249.282 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.790 local terms energy: -119.152810 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -31.712 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -316.588973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.588973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.588973 (E_RNA) where: Base-Base interactions energy: -210.923 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.275 local terms energy: -105.391353 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -315.334284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.334284 (E_RNA) where: Base-Base interactions energy: -199.165 where: short stacking energy: -95.375 Base-Backbone interact. energy: -0.065 local terms energy: -116.103751 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -27.292 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -266.739723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.739723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.739723 (E_RNA) where: Base-Base interactions energy: -168.438 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.242 local terms energy: -98.059983 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -310.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.696578 (E_RNA) where: Base-Base interactions energy: -203.247 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.345 local terms energy: -107.103699 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -28.560 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: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -113.005149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.005149 (E_RNA) where: Base-Base interactions energy: -33.136 where: short stacking energy: -35.136 Base-Backbone interact. energy: 1.031 local terms energy: -80.899919 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -3.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -107.418209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.418209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418209 (E_RNA) where: Base-Base interactions energy: -41.048 where: short stacking energy: -17.970 Base-Backbone interact. energy: -1.429 local terms energy: -64.941681 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -395.671181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.671181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.671181 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -125.939 Base-Backbone interact. energy: 0.794 local terms energy: -126.365729 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -39.507 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -364.385222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.385222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.385222 (E_RNA) where: Base-Base interactions energy: -241.312 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.015 local terms energy: -123.058763 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -32.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -383.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.391875 (E_RNA) where: Base-Base interactions energy: -251.419 where: short stacking energy: -113.332 Base-Backbone interact. energy: -1.056 local terms energy: -130.916167 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -20.145 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -365.100026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.100026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.100026 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.024 local terms energy: -116.904810 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -16.911 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -335.654468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.654468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.654468 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.162 local terms energy: -107.052549 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -13.104 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: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -302.034875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.034875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034875 (E_RNA) where: Base-Base interactions energy: -200.139 where: short stacking energy: -84.333 Base-Backbone interact. energy: -1.070 local terms energy: -100.826617 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -287.873157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873157 (E_RNA) where: Base-Base interactions energy: -188.278 where: short stacking energy: -76.956 Base-Backbone interact. energy: 0.223 local terms energy: -99.818872 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -250.060875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.060875 (E_RNA) where: Base-Base interactions energy: -171.853 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.553 local terms energy: -77.655402 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -11.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -115.864771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.864771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.864771 (E_RNA) where: Base-Base interactions energy: -33.373 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.091 local terms energy: -82.400921 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -9.088 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: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.079274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.079274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.079274 (E_RNA) where: Base-Base interactions energy: -30.012 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.111 local terms energy: -71.956075 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -3.474 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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -390.903291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.903291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.903291 (E_RNA) where: Base-Base interactions energy: -268.038 where: short stacking energy: -117.835 Base-Backbone interact. energy: -1.138 local terms energy: -121.727064 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -14.829 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: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -387.800343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.800343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.800343 (E_RNA) where: Base-Base interactions energy: -259.212 where: short stacking energy: -113.109 Base-Backbone interact. energy: 0.412 local terms energy: -129.000177 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.544 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -371.634212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.634212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.634212 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.001 local terms energy: -121.337991 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.731 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: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -380.766394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.766394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.766394 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -122.962 Base-Backbone interact. energy: -0.281 local terms energy: -115.145461 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -323.739569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.739569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.739569 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.642 local terms energy: -95.475066 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -349.413035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.413035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.413035 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.099 local terms energy: -104.426765 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -281.453968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.453968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.453968 (E_RNA) where: Base-Base interactions energy: -183.646 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.202 local terms energy: -97.606187 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -278.559485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.559485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.559485 (E_RNA) where: Base-Base interactions energy: -184.579 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.148 local terms energy: -93.832438 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -23.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -139.477399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.477399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.477399 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -54.331 Base-Backbone interact. energy: -0.087 local terms energy: -81.619668 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -6.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -117.367705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.367705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.367705 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.112 local terms energy: -69.759002 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -393.097592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097592 (E_RNA) where: Base-Base interactions energy: -271.076 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.264 local terms energy: -121.757262 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -384.350036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350036 (E_RNA) where: Base-Base interactions energy: -254.409 where: short stacking energy: -118.869 Base-Backbone interact. energy: -0.010 local terms energy: -129.931100 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -19.605 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: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -375.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.457718 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.001 local terms energy: -120.851261 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -369.045271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045271 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.258 local terms energy: -117.702726 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.165 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -360.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086030 (E_RNA) where: Base-Base interactions energy: -252.967 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.039 local terms energy: -107.080101 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -296.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.630904 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -75.559 Base-Backbone interact. energy: 1.127 local terms energy: -91.233501 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -306.141458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.141458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.141458 (E_RNA) where: Base-Base interactions energy: -200.582 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.581 local terms energy: -104.978556 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -249.287661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.287661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.287661 (E_RNA) where: Base-Base interactions energy: -164.273 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.091 local terms energy: -84.924091 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -16.349 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: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -116.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.597621 (E_RNA) where: Base-Base interactions energy: -49.116 where: short stacking energy: -34.363 Base-Backbone interact. energy: 0.717 local terms energy: -68.198128 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -3.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -106.197920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.197920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.197920 (E_RNA) where: Base-Base interactions energy: -37.694 where: short stacking energy: -31.590 Base-Backbone interact. energy: 0.143 local terms energy: -68.647634 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -393.795551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.795551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.795551 (E_RNA) where: Base-Base interactions energy: -266.286 where: short stacking energy: -125.802 Base-Backbone interact. energy: -0.214 local terms energy: -127.295521 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -389.302517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302517 (E_RNA) where: Base-Base interactions energy: -261.415 where: short stacking energy: -120.837 Base-Backbone interact. energy: -0.002 local terms energy: -127.885163 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -374.443330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.443330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.443330 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.062 local terms energy: -114.441182 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.311 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: 185 Temperature: 1.050000 Total energy: -363.740978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.740978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.740978 (E_RNA) where: Base-Base interactions energy: -241.094 where: short stacking energy: -103.133 Base-Backbone interact. energy: -0.737 local terms energy: -121.909430 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -366.295881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295881 (E_RNA) where: Base-Base interactions energy: -253.256 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.045 local terms energy: -112.994088 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -316.571213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.571213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.571213 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -91.217 Base-Backbone interact. energy: 0.840 local terms energy: -96.065163 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -24.006 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -303.885547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.885547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.885547 (E_RNA) where: Base-Base interactions energy: -203.407 where: short stacking energy: -81.398 Base-Backbone interact. energy: 1.015 local terms energy: -101.493821 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -207.939233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.939233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939233 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.009 local terms energy: -93.070788 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -113.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.055663 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.133 local terms energy: -77.650060 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -99.388737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.388737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.388737 (E_RNA) where: Base-Base interactions energy: -42.807 where: short stacking energy: -39.353 Base-Backbone interact. energy: -0.286 local terms energy: -56.295239 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -1.964 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -387.471965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471965 (E_RNA) where: Base-Base interactions energy: -261.016 where: short stacking energy: -123.608 Base-Backbone interact. energy: -0.301 local terms energy: -126.155014 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -391.047129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.047129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.047129 (E_RNA) where: Base-Base interactions energy: -265.339 where: short stacking energy: -120.397 Base-Backbone interact. energy: 0.486 local terms energy: -126.194138 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -379.202598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202598 (E_RNA) where: Base-Base interactions energy: -257.282 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.464 local terms energy: -121.456422 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -373.642707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.642707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.642707 (E_RNA) where: Base-Base interactions energy: -253.792 where: short stacking energy: -110.435 Base-Backbone interact. energy: -0.018 local terms energy: -119.832585 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.866 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -354.184086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.184086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.184086 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.239 local terms energy: -113.833041 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -326.501293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.501293 (E_RNA) where: Base-Base interactions energy: -217.612 where: short stacking energy: -78.993 Base-Backbone interact. energy: -1.996 local terms energy: -106.892568 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -313.422366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.422366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.422366 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.521 local terms energy: -99.684796 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -25.754 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: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -259.274921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.274921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.274921 (E_RNA) where: Base-Base interactions energy: -168.284 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.111 local terms energy: -90.879815 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -115.153440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.153440 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -39.309 Base-Backbone interact. energy: -0.309 local terms energy: -74.673866 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -104.877920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.877920 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -41.926 Base-Backbone interact. energy: -0.276 local terms energy: -59.385162 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -393.321570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321570 (E_RNA) where: Base-Base interactions energy: -266.845 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.001 local terms energy: -126.475368 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -385.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.893446 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.001 local terms energy: -119.408594 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.351614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.351614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351614 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -110.158 Base-Backbone interact. energy: 0.372 local terms energy: -121.585752 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -355.497724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.497724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.497724 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -111.951 Base-Backbone interact. energy: -0.216 local terms energy: -107.815826 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -353.048450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.048450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.048450 (E_RNA) where: Base-Base interactions energy: -241.456 where: short stacking energy: -102.225 Base-Backbone interact. energy: 0.127 local terms energy: -111.719213 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -344.271858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.271858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.271858 (E_RNA) where: Base-Base interactions energy: -244.485 where: short stacking energy: -109.271 Base-Backbone interact. energy: -0.055 local terms energy: -99.731967 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -29.426 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -298.208746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.208746 (E_RNA) where: Base-Base interactions energy: -188.724 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.010 local terms energy: -109.475076 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -240.068113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.068113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.068113 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -66.720 Base-Backbone interact. energy: 0.077 local terms energy: -88.084589 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -127.509625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.509625 (E_RNA) where: Base-Base interactions energy: -53.888 where: short stacking energy: -35.940 Base-Backbone interact. energy: 0.878 local terms energy: -74.500049 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -117.428064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.428064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.428064 (E_RNA) where: Base-Base interactions energy: -44.037 where: short stacking energy: -28.748 Base-Backbone interact. energy: 0.913 local terms energy: -74.304626 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -384.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272400 (E_RNA) where: Base-Base interactions energy: -263.556 where: short stacking energy: -115.870 Base-Backbone interact. energy: -0.035 local terms energy: -120.681833 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -393.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.112280 (E_RNA) where: Base-Base interactions energy: -262.300 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.126 local terms energy: -130.685953 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -372.472069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.472069 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -116.098 Base-Backbone interact. energy: 0.893 local terms energy: -127.471997 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.978 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: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -377.523044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523044 (E_RNA) where: Base-Base interactions energy: -261.077 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.262 local terms energy: -116.183833 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -362.207100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.207100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.207100 (E_RNA) where: Base-Base interactions energy: -239.684 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.312 local terms energy: -122.210616 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -331.240990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.240990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.240990 (E_RNA) where: Base-Base interactions energy: -233.752 where: short stacking energy: -89.383 Base-Backbone interact. energy: -0.110 local terms energy: -97.378309 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.511 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -235.717516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.717516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.717516 (E_RNA) where: Base-Base interactions energy: -148.274 where: short stacking energy: -71.754 Base-Backbone interact. energy: 0.486 local terms energy: -87.929151 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -273.042515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.042515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.042515 (E_RNA) where: Base-Base interactions energy: -182.582 where: short stacking energy: -74.520 Base-Backbone interact. energy: 5.208 local terms energy: -95.668398 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -18.350 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -115.631692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631692 (E_RNA) where: Base-Base interactions energy: -47.771 where: short stacking energy: -41.504 Base-Backbone interact. energy: 0.728 local terms energy: -68.589080 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: 1.536 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: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -126.212214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.212214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.212214 (E_RNA) where: Base-Base interactions energy: -54.064 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.418 local terms energy: -72.566081 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -402.564378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.564378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.564378 (E_RNA) where: Base-Base interactions energy: -273.027 where: short stacking energy: -120.813 Base-Backbone interact. energy: -0.292 local terms energy: -129.245888 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -17.105 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -389.710701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.710701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.710701 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.725 local terms energy: -125.977018 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -377.673449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.673449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.673449 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -108.792 Base-Backbone interact. energy: -1.095 local terms energy: -121.221526 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -382.648023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.648023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.648023 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.004 local terms energy: -122.948259 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -362.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.700425 (E_RNA) where: Base-Base interactions energy: -249.353 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.011 local terms energy: -113.335963 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -260.070259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.070259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.070259 (E_RNA) where: Base-Base interactions energy: -160.345 where: short stacking energy: -76.651 Base-Backbone interact. energy: 0.532 local terms energy: -100.257295 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -20.233 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -286.301961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.301961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301961 (E_RNA) where: Base-Base interactions energy: -198.018 where: short stacking energy: -78.555 Base-Backbone interact. energy: -1.201 local terms energy: -87.083758 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -222.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.982938 (E_RNA) where: Base-Base interactions energy: -135.114 where: short stacking energy: -56.874 Base-Backbone interact. energy: -0.602 local terms energy: -87.266268 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -106.402224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.402224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.402224 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -32.885 Base-Backbone interact. energy: -0.222 local terms energy: -70.974991 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -188.575175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.575175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.575175 (E_RNA) where: Base-Base interactions energy: -114.267 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.000 local terms energy: -74.307985 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -382.302975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.302975 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.001 local terms energy: -120.768459 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -15.357 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -398.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.797804 (E_RNA) where: Base-Base interactions energy: -271.970 where: short stacking energy: -123.874 Base-Backbone interact. energy: -0.395 local terms energy: -126.432700 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -377.801638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.801638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.801638 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -110.998 Base-Backbone interact. energy: -1.788 local terms energy: -116.825494 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -374.428703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.428703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.428703 (E_RNA) where: Base-Base interactions energy: -248.279 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.305 local terms energy: -125.844345 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -375.595538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595538 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.501 local terms energy: -119.707237 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -256.387782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.387782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.387782 (E_RNA) where: Base-Base interactions energy: -152.680 where: short stacking energy: -69.198 Base-Backbone interact. energy: -0.227 local terms energy: -103.480582 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -311.473893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.473893 (E_RNA) where: Base-Base interactions energy: -216.006 where: short stacking energy: -87.664 Base-Backbone interact. energy: -0.567 local terms energy: -94.900606 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -231.294818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.294818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.294818 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -52.973 Base-Backbone interact. energy: -0.821 local terms energy: -75.338573 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -15.451 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -218.351973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.351973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.351973 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -66.151 Base-Backbone interact. energy: -0.412 local terms energy: -97.329376 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -107.607596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.607596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.607596 (E_RNA) where: Base-Base interactions energy: -44.086 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.303 local terms energy: -63.218207 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -391.810487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810487 (E_RNA) where: Base-Base interactions energy: -261.306 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.614 local terms energy: -129.890401 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -382.540652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.540652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.540652 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.076 local terms energy: -124.809218 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -368.104695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.104695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.104695 (E_RNA) where: Base-Base interactions energy: -260.632 where: short stacking energy: -114.281 Base-Backbone interact. energy: -0.032 local terms energy: -107.440289 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -376.260077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.260077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.260077 (E_RNA) where: Base-Base interactions energy: -257.856 where: short stacking energy: -116.189 Base-Backbone interact. energy: 1.596 local terms energy: -120.000006 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -368.382457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.382457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.382457 (E_RNA) where: Base-Base interactions energy: -250.777 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.514 local terms energy: -117.091159 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -332.891869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.891869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.891869 (E_RNA) where: Base-Base interactions energy: -226.381 where: short stacking energy: -97.155 Base-Backbone interact. energy: -0.331 local terms energy: -106.179877 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -29.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -250.095529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.095529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.095529 (E_RNA) where: Base-Base interactions energy: -149.728 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.135 local terms energy: -100.231936 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -235.568197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.568197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.568197 (E_RNA) where: Base-Base interactions energy: -149.890 where: short stacking energy: -68.974 Base-Backbone interact. energy: -1.053 local terms energy: -84.625818 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -16.470 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -263.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.393157 (E_RNA) where: Base-Base interactions energy: -172.625 where: short stacking energy: -78.921 Base-Backbone interact. energy: -1.052 local terms energy: -89.715702 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -105.624962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.624962 (E_RNA) where: Base-Base interactions energy: -35.544 where: short stacking energy: -28.387 Base-Backbone interact. energy: 0.973 local terms energy: -71.053965 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: 1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -384.834712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.834712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.834712 (E_RNA) where: Base-Base interactions energy: -259.710 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.199 local terms energy: -124.925328 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -380.881350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.881350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.881350 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -113.122 Base-Backbone interact. energy: -0.416 local terms energy: -121.121967 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -378.276377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.276377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.276377 (E_RNA) where: Base-Base interactions energy: -258.702 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.058 local terms energy: -119.516028 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -370.735022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.735022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.735022 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.188 local terms energy: -116.968878 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -356.751276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.751276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751276 (E_RNA) where: Base-Base interactions energy: -245.244 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.479 local terms energy: -111.028536 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -16.390 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: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -323.374172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.374172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.374172 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -84.399 Base-Backbone interact. energy: -0.459 local terms energy: -107.785620 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -266.225478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.225478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.225478 (E_RNA) where: Base-Base interactions energy: -163.311 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.686 local terms energy: -102.228340 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -215.269529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.269529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.269529 (E_RNA) where: Base-Base interactions energy: -122.955 where: short stacking energy: -56.193 Base-Backbone interact. energy: -0.336 local terms energy: -91.978070 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -235.653340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.653340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.653340 (E_RNA) where: Base-Base interactions energy: -151.056 where: short stacking energy: -65.327 Base-Backbone interact. energy: -1.030 local terms energy: -83.567750 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -18.119 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -128.450597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.450597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.450597 (E_RNA) where: Base-Base interactions energy: -57.192 where: short stacking energy: -41.671 Base-Backbone interact. energy: -0.488 local terms energy: -70.770789 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: 0.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -394.069008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.069008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.069008 (E_RNA) where: Base-Base interactions energy: -266.103 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.282 local terms energy: -127.683892 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.200 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: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.871194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.871194 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -119.134 Base-Backbone interact. energy: -0.005 local terms energy: -128.559921 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -377.721020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.721020 (E_RNA) where: Base-Base interactions energy: -253.255 where: short stacking energy: -108.519 Base-Backbone interact. energy: 1.020 local terms energy: -125.485991 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -346.156420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.156420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.156420 (E_RNA) where: Base-Base interactions energy: -239.796 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.014 local terms energy: -106.347198 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -365.721867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.721867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.721867 (E_RNA) where: Base-Base interactions energy: -255.123 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.002 local terms energy: -110.597125 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -309.767912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.767912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.767912 (E_RNA) where: Base-Base interactions energy: -201.721 where: short stacking energy: -76.022 Base-Backbone interact. energy: -0.427 local terms energy: -107.619701 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -24.197 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: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -258.061921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.061921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.061921 (E_RNA) where: Base-Base interactions energy: -157.566 where: short stacking energy: -73.730 Base-Backbone interact. energy: -0.234 local terms energy: -100.261933 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -259.320199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.320199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.320199 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -74.982 Base-Backbone interact. energy: 1.097 local terms energy: -94.064947 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -20.682 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: 193 Temperature: 1.300000 Total energy: -221.963716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.963716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.963716 (E_RNA) where: Base-Base interactions energy: -132.571 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.491 local terms energy: -88.901515 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -120.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.693851 (E_RNA) where: Base-Base interactions energy: -49.978 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.146 local terms energy: -70.570540 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -401.433629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.433629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.433629 (E_RNA) where: Base-Base interactions energy: -276.713 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.001 local terms energy: -124.719773 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.354583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.354583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.354583 (E_RNA) where: Base-Base interactions energy: -274.349 where: short stacking energy: -120.723 Base-Backbone interact. energy: 0.818 local terms energy: -117.824038 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -386.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394732 (E_RNA) where: Base-Base interactions energy: -258.789 where: short stacking energy: -116.012 Base-Backbone interact. energy: -0.046 local terms energy: -127.560040 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -361.373401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.373401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.373401 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -100.230 Base-Backbone interact. energy: -0.131 local terms energy: -116.954867 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -357.193039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.193039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.193039 (E_RNA) where: Base-Base interactions energy: -238.552 where: short stacking energy: -106.991 Base-Backbone interact. energy: -0.812 local terms energy: -117.828922 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -31.886 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: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -272.966391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.966391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.966391 (E_RNA) where: Base-Base interactions energy: -173.435 where: short stacking energy: -75.014 Base-Backbone interact. energy: -1.731 local terms energy: -97.799735 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -21.117 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: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -248.657921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.657921 (E_RNA) where: Base-Base interactions energy: -145.576 where: short stacking energy: -75.800 Base-Backbone interact. energy: -1.996 local terms energy: -101.086206 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -23.419 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -252.236959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.236959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.236959 (E_RNA) where: Base-Base interactions energy: -155.648 where: short stacking energy: -80.067 Base-Backbone interact. energy: -1.766 local terms energy: -94.822624 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -196.759880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.759880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.759880 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -59.585 Base-Backbone interact. energy: -0.696 local terms energy: -63.740832 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -114.903244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.903244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.903244 (E_RNA) where: Base-Base interactions energy: -38.803 where: short stacking energy: -38.803 Base-Backbone interact. energy: -0.308 local terms energy: -75.792476 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -382.233153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.233153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233153 (E_RNA) where: Base-Base interactions energy: -261.818 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.003 local terms energy: -120.411727 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -14.466 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -385.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.385415 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.001 local terms energy: -121.607193 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -379.699669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.699669 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.783 local terms energy: -121.050940 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -370.927101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.927101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.927101 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -115.438 Base-Backbone interact. energy: -0.536 local terms energy: -125.585224 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -364.590251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.590251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.590251 (E_RNA) where: Base-Base interactions energy: -254.868 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.607 local terms energy: -109.115353 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -284.093000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.093000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.093000 (E_RNA) where: Base-Base interactions energy: -189.746 where: short stacking energy: -77.230 Base-Backbone interact. energy: -0.158 local terms energy: -94.188787 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -20.671 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: 195 Temperature: 1.200000 Total energy: -252.793464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.793464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793464 (E_RNA) where: Base-Base interactions energy: -164.144 where: short stacking energy: -81.218 Base-Backbone interact. energy: -0.166 local terms energy: -88.483200 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -246.513387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.513387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.513387 (E_RNA) where: Base-Base interactions energy: -157.215 where: short stacking energy: -67.701 Base-Backbone interact. energy: -0.278 local terms energy: -89.020165 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -14.833 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: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -246.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.180089 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -73.570 Base-Backbone interact. energy: -0.179 local terms energy: -96.889016 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -21.410 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: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -121.491241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.491241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.491241 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.230 local terms energy: -78.951431 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -379.384655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.384655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384655 (E_RNA) where: Base-Base interactions energy: -261.626 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.297 local terms energy: -117.461734 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.961 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: 2, replica: 3 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -381.272400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.272400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272400 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.033 local terms energy: -122.046923 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.378 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: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -376.062936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.062936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.062936 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.033 local terms energy: -121.534808 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -379.329571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.329571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.329571 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.245 local terms energy: -128.532949 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -367.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740037 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -111.586 Base-Backbone interact. energy: -0.309 local terms energy: -124.566821 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -294.498456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.498456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.498456 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -93.680 Base-Backbone interact. energy: 1.445 local terms energy: -93.765740 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -17.430 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -279.715431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.715431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.715431 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.276 local terms energy: -107.368384 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -260.598574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.598574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.598574 (E_RNA) where: Base-Base interactions energy: -160.826 where: short stacking energy: -62.309 Base-Backbone interact. energy: 0.412 local terms energy: -100.185284 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -230.052497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.052497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.052497 (E_RNA) where: Base-Base interactions energy: -145.125 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.865 local terms energy: -84.062154 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -5.548 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -101.487257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.487257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.487257 (E_RNA) where: Base-Base interactions energy: -39.152 where: short stacking energy: -33.484 Base-Backbone interact. energy: 0.014 local terms energy: -62.349640 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -390.395936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.395936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.395936 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.030 local terms energy: -122.032743 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -382.027811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.027811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.027811 (E_RNA) where: Base-Base interactions energy: -262.174 where: short stacking energy: -111.354 Base-Backbone interact. energy: -0.000 local terms energy: -119.853366 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.803 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -370.851323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.851323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.851323 (E_RNA) where: Base-Base interactions energy: -251.021 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.274 local terms energy: -119.556836 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -371.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.166656 (E_RNA) where: Base-Base interactions energy: -249.853 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.001 local terms energy: -121.312848 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -31.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -361.527590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.527590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.527590 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -114.574 Base-Backbone interact. energy: -1.220 local terms energy: -113.702367 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -286.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.714944 (E_RNA) where: Base-Base interactions energy: -169.416 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.418 local terms energy: -116.880843 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -27.318 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -250.619046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619046 (E_RNA) where: Base-Base interactions energy: -154.951 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.900 local terms energy: -94.767741 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -249.897145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.897145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.897145 (E_RNA) where: Base-Base interactions energy: -148.920 where: short stacking energy: -77.802 Base-Backbone interact. energy: -0.272 local terms energy: -100.705010 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -20.971 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -241.471491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.471491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.471491 (E_RNA) where: Base-Base interactions energy: -154.232 where: short stacking energy: -64.478 Base-Backbone interact. energy: -0.349 local terms energy: -86.889847 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -99.756392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.756392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.756392 (E_RNA) where: Base-Base interactions energy: -38.036 where: short stacking energy: -25.947 Base-Backbone interact. energy: -0.498 local terms energy: -61.222726 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: 6.227 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: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -388.329804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.329804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.329804 (E_RNA) where: Base-Base interactions energy: -265.553 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.104 local terms energy: -122.672148 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -390.631331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.631331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.631331 (E_RNA) where: Base-Base interactions energy: -268.658 where: short stacking energy: -119.306 Base-Backbone interact. energy: -1.572 local terms energy: -120.401314 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -371.563505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.563505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.563505 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.068 local terms energy: -123.985835 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.522 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -382.938309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.938309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.938309 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.192 local terms energy: -124.468065 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -369.081357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.081357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.081357 (E_RNA) where: Base-Base interactions energy: -252.549 where: short stacking energy: -117.107 Base-Backbone interact. energy: 1.618 local terms energy: -118.149764 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -280.372930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.372930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.372930 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.065 local terms energy: -106.134654 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -238.606159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.606159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.606159 (E_RNA) where: Base-Base interactions energy: -148.848 where: short stacking energy: -60.734 Base-Backbone interact. energy: -0.203 local terms energy: -89.555379 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -19.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -231.289052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.289052 (E_RNA) where: Base-Base interactions energy: -143.274 where: short stacking energy: -70.900 Base-Backbone interact. energy: -1.129 local terms energy: -86.886561 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -14.797 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: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -242.558269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.558269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.558269 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -67.226 Base-Backbone interact. energy: 0.163 local terms energy: -93.397099 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -22.460 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: 198 Temperature: 1.350000 Total energy: -110.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.923436 (E_RNA) where: Base-Base interactions energy: -41.164 where: short stacking energy: -35.859 Base-Backbone interact. energy: -0.405 local terms energy: -69.354627 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -9.476 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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -392.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.693780 (E_RNA) where: Base-Base interactions energy: -268.191 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.085 local terms energy: -124.418100 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -38.872 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: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -387.857428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.857428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.857428 (E_RNA) where: Base-Base interactions energy: -260.261 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.108 local terms energy: -127.488164 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -375.044655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.044655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044655 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.642 local terms energy: -120.053331 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -374.116237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.116237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.116237 (E_RNA) where: Base-Base interactions energy: -252.449 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.042 local terms energy: -121.626001 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -18.501 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -364.200392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.200392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.200392 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.020 local terms energy: -113.321031 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -34.009 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -283.930986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.930986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930986 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.698 local terms energy: -89.705258 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -261.122054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.122054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.122054 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -87.017 Base-Backbone interact. energy: -0.125 local terms energy: -80.648392 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -26.129 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: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -208.242067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.242067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.242067 (E_RNA) where: Base-Base interactions energy: -134.437 where: short stacking energy: -61.156 Base-Backbone interact. energy: 0.728 local terms energy: -74.533130 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -186.188761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.188761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.188761 (E_RNA) where: Base-Base interactions energy: -108.556 where: short stacking energy: -37.864 Base-Backbone interact. energy: 0.715 local terms energy: -78.348316 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -120.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.250514 (E_RNA) where: Base-Base interactions energy: -51.107 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.116 local terms energy: -69.027977 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -388.753839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.753839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.753839 (E_RNA) where: Base-Base interactions energy: -262.427 where: short stacking energy: -119.902 Base-Backbone interact. energy: -1.198 local terms energy: -125.128512 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -385.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.364371 (E_RNA) where: Base-Base interactions energy: -263.645 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.014 local terms energy: -121.705601 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -375.238345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.238345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.238345 (E_RNA) where: Base-Base interactions energy: -249.731 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.008 local terms energy: -125.499411 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -368.214044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.214044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.214044 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.041 local terms energy: -109.324498 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -12.667 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: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -369.473496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.473496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.473496 (E_RNA) where: Base-Base interactions energy: -255.509 where: short stacking energy: -113.039 Base-Backbone interact. energy: -0.713 local terms energy: -113.251881 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -271.993637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.993637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.993637 (E_RNA) where: Base-Base interactions energy: -167.567 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.059 local terms energy: -104.368400 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -27.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -251.786689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.786689 (E_RNA) where: Base-Base interactions energy: -159.112 where: short stacking energy: -75.979 Base-Backbone interact. energy: -0.369 local terms energy: -92.305594 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -212.343519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.343519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.343519 (E_RNA) where: Base-Base interactions energy: -131.208 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.218 local terms energy: -80.917117 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -174.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.684408 (E_RNA) where: Base-Base interactions energy: -105.183 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.192 local terms energy: -69.309708 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -5.887 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: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -95.850649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.850649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.850649 (E_RNA) where: Base-Base interactions energy: -31.672 where: short stacking energy: -20.940 Base-Backbone interact. energy: 1.447 local terms energy: -65.625554 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -386.132228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132228 (E_RNA) where: Base-Base interactions energy: -262.878 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.283 local terms energy: -122.971218 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.859 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: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -388.252369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.252369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252369 (E_RNA) where: Base-Base interactions energy: -259.628 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.620 local terms energy: -128.004259 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -378.630952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630952 (E_RNA) where: Base-Base interactions energy: -251.961 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.542 local terms energy: -126.127553 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -367.573484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.573484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.573484 (E_RNA) where: Base-Base interactions energy: -254.706 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.281 local terms energy: -112.586795 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -358.323447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.323447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.323447 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -99.495 Base-Backbone interact. energy: -0.316 local terms energy: -123.452279 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -265.559638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.559638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.559638 (E_RNA) where: Base-Base interactions energy: -171.729 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.143 local terms energy: -93.687895 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -250.399896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.399896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.399896 (E_RNA) where: Base-Base interactions energy: -153.255 where: short stacking energy: -70.744 Base-Backbone interact. energy: -0.212 local terms energy: -96.932964 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -126.944555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.944555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.944555 (E_RNA) where: Base-Base interactions energy: -62.060 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.843 local terms energy: -64.042093 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -222.459912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.459912 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -52.132 Base-Backbone interact. energy: 0.256 local terms energy: -75.562468 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.930125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930125 (E_RNA) where: Base-Base interactions energy: -40.266 where: short stacking energy: -25.655 Base-Backbone interact. energy: -0.976 local terms energy: -62.687998 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: 4.072 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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -391.254989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.254989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.254989 (E_RNA) where: Base-Base interactions energy: -262.738 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.908 local terms energy: -127.608795 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -388.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.061438 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.008 local terms energy: -117.794196 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -382.671025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.671025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.671025 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.101 local terms energy: -128.152106 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -20.677 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -373.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.514671 (E_RNA) where: Base-Base interactions energy: -251.560 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.193 local terms energy: -121.761749 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -350.613526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.613526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.613526 (E_RNA) where: Base-Base interactions energy: -239.318 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.138 local terms energy: -111.157340 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -30.074 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: 202 Temperature: 1.150000 Total energy: -263.192449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.192449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.192449 (E_RNA) where: Base-Base interactions energy: -164.943 where: short stacking energy: -82.924 Base-Backbone interact. energy: -0.030 local terms energy: -98.219544 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -246.079500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.079500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.079500 (E_RNA) where: Base-Base interactions energy: -159.254 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.214 local terms energy: -86.612168 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -127.050568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.050568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.050568 (E_RNA) where: Base-Base interactions energy: -48.258 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.128 local terms energy: -78.665289 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -116.462149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.462149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.462149 (E_RNA) where: Base-Base interactions energy: -46.341 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.020 local terms energy: -70.101929 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -190.119920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.119920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.119920 (E_RNA) where: Base-Base interactions energy: -127.888 where: short stacking energy: -54.537 Base-Backbone interact. energy: 1.043 local terms energy: -63.275028 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -394.312051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.312051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.312051 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -121.682 Base-Backbone interact. energy: -1.716 local terms energy: -122.990189 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -377.647986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.647986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.647986 (E_RNA) where: Base-Base interactions energy: -259.487 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.583 local terms energy: -117.577541 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -380.679957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.679957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679957 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.003 local terms energy: -125.777627 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -372.859702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859702 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.003 local terms energy: -122.231754 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -38.744 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -358.752662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.752662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.752662 (E_RNA) where: Base-Base interactions energy: -240.294 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.278 local terms energy: -118.180721 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -271.470196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.470196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.470196 (E_RNA) where: Base-Base interactions energy: -168.607 where: short stacking energy: -74.203 Base-Backbone interact. energy: -0.242 local terms energy: -102.621206 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -251.776810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.776810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.776810 (E_RNA) where: Base-Base interactions energy: -162.194 where: short stacking energy: -73.179 Base-Backbone interact. energy: -1.550 local terms energy: -88.033153 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -134.599070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.599070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.599070 (E_RNA) where: Base-Base interactions energy: -64.098 where: short stacking energy: -44.803 Base-Backbone interact. energy: 4.798 local terms energy: -75.299478 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -107.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.233619 (E_RNA) where: Base-Base interactions energy: -47.818 where: short stacking energy: -29.534 Base-Backbone interact. energy: -0.358 local terms energy: -59.057705 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -2.814 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -147.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.079767 (E_RNA) where: Base-Base interactions energy: -70.760 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.456 local terms energy: -75.864468 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -11.540 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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -399.136332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.136332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.136332 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -121.754 Base-Backbone interact. energy: -0.000 local terms energy: -130.172204 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -381.310265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.310265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310265 (E_RNA) where: Base-Base interactions energy: -259.608 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.000 local terms energy: -121.701580 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -374.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158050 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.008 local terms energy: -123.700930 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -21.116 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -371.937817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.937817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.937817 (E_RNA) where: Base-Base interactions energy: -249.804 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.233 local terms energy: -121.900115 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.896 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: 204 Temperature: 1.100000 Total energy: -366.929720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.929720 (E_RNA) where: Base-Base interactions energy: -252.768 where: short stacking energy: -121.952 Base-Backbone interact. energy: -0.105 local terms energy: -114.057059 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -16.417 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -281.241392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.241392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.241392 (E_RNA) where: Base-Base interactions energy: -186.921 where: short stacking energy: -80.954 Base-Backbone interact. energy: -0.995 local terms energy: -93.325406 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -25.470 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -248.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.988507 (E_RNA) where: Base-Base interactions energy: -153.399 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.159 local terms energy: -95.430736 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -14.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -124.513141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513141 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.126 local terms energy: -81.543416 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -4.537 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -158.552582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.552582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.552582 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -46.535 Base-Backbone interact. energy: 1.029 local terms energy: -69.161160 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -95.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.516596 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.353 local terms energy: -58.755271 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: 6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -401.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.444022 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -125.293 Base-Backbone interact. energy: -0.023 local terms energy: -130.142433 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.518 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -379.705013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.705013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.705013 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.112 local terms energy: -124.993125 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -20.862 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -388.783731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.783731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.783731 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -114.587 Base-Backbone interact. energy: -1.216 local terms energy: -123.794393 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -18.553 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: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -360.689562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.689562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.689562 (E_RNA) where: Base-Base interactions energy: -248.079 where: short stacking energy: -118.956 Base-Backbone interact. energy: -0.018 local terms energy: -112.592870 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -357.634899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.634899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.634899 (E_RNA) where: Base-Base interactions energy: -233.573 where: short stacking energy: -106.603 Base-Backbone interact. energy: -0.021 local terms energy: -124.041440 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -271.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.414142 (E_RNA) where: Base-Base interactions energy: -179.791 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.042 local terms energy: -91.581148 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -19.068 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -244.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.036280 (E_RNA) where: Base-Base interactions energy: -168.634 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.085 local terms energy: -75.317665 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -5.577 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -233.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.472158 (E_RNA) where: Base-Base interactions energy: -146.029 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.795 local terms energy: -86.648429 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -120.996558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.996558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.996558 (E_RNA) where: Base-Base interactions energy: -51.479 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.486 local terms energy: -69.031808 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -101.465892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.465892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.465892 (E_RNA) where: Base-Base interactions energy: -30.418 where: short stacking energy: -28.177 Base-Backbone interact. energy: 1.574 local terms energy: -72.621614 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -394.309115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309115 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.004 local terms energy: -127.008674 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -384.702700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702700 (E_RNA) where: Base-Base interactions energy: -268.905 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.010 local terms energy: -115.787001 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -371.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.200175 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.034 local terms energy: -108.716582 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -362.754232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754232 (E_RNA) where: Base-Base interactions energy: -255.309 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.046 local terms energy: -107.399484 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -10.452 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: 206 Temperature: 1.100000 Total energy: -352.101138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.101138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.101138 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.024 local terms energy: -113.309730 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -19.018 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -275.991025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.991025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.991025 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -82.849 Base-Backbone interact. energy: -3.314 local terms energy: -92.033288 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -254.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.288614 (E_RNA) where: Base-Base interactions energy: -178.813 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.629 local terms energy: -74.846032 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -11.648 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: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -245.046717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.046717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.046717 (E_RNA) where: Base-Base interactions energy: -169.383 where: short stacking energy: -61.521 Base-Backbone interact. energy: -0.906 local terms energy: -74.757441 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -3.562 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: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -112.036242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.036242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.036242 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -21.318 Base-Backbone interact. energy: 0.065 local terms energy: -55.780335 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: 6.535 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -129.414945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.414945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.414945 (E_RNA) where: Base-Base interactions energy: -58.239 where: short stacking energy: -27.692 Base-Backbone interact. energy: 0.672 local terms energy: -71.848010 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: 0.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -394.214537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.214537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.214537 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -130.835 Base-Backbone interact. energy: -0.018 local terms energy: -120.027619 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -383.142367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142367 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.007 local terms energy: -121.890902 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.854 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -385.892641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892641 (E_RNA) where: Base-Base interactions energy: -260.288 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.239 local terms energy: -125.364993 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -34.023 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -360.546075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.546075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546075 (E_RNA) where: Base-Base interactions energy: -240.756 where: short stacking energy: -106.671 Base-Backbone interact. energy: -1.337 local terms energy: -118.453490 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -359.020908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.020908 (E_RNA) where: Base-Base interactions energy: -242.683 where: short stacking energy: -105.943 Base-Backbone interact. energy: 0.278 local terms energy: -116.615802 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -226.373493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.373493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.373493 (E_RNA) where: Base-Base interactions energy: -147.360 where: short stacking energy: -62.794 Base-Backbone interact. energy: -0.415 local terms energy: -78.598832 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -13.483 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: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -264.902515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902515 (E_RNA) where: Base-Base interactions energy: -164.799 where: short stacking energy: -70.820 Base-Backbone interact. energy: -0.772 local terms energy: -99.331168 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -235.107190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.107190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.107190 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -73.741 Base-Backbone interact. energy: -0.061 local terms energy: -97.802341 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -17.371 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: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -118.639408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.639408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.639408 (E_RNA) where: Base-Base interactions energy: -48.075 where: short stacking energy: -40.438 Base-Backbone interact. energy: -0.192 local terms energy: -70.372478 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -103.191922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.191922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.191922 (E_RNA) where: Base-Base interactions energy: -40.660 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.267 local terms energy: -62.264273 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -396.665097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.665097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.665097 (E_RNA) where: Base-Base interactions energy: -274.393 where: short stacking energy: -124.562 Base-Backbone interact. energy: -0.085 local terms energy: -122.187019 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -390.346247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.346247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.346247 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.002 local terms energy: -122.518226 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -386.691179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.691179 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.018 local terms energy: -119.974902 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -36.264 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: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -377.720138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720138 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.001 local terms energy: -114.907234 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -37.080 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -365.568737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.568737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.568737 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -120.253 Base-Backbone interact. energy: 0.022 local terms energy: -119.302007 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -238.919502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.919502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.919502 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -72.755 Base-Backbone interact. energy: -0.329 local terms energy: -86.563746 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -15.129 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: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -253.075794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.075794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.075794 (E_RNA) where: Base-Base interactions energy: -166.163 where: short stacking energy: -73.047 Base-Backbone interact. energy: -0.175 local terms energy: -86.738011 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -257.773511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.773511 (E_RNA) where: Base-Base interactions energy: -166.177 where: short stacking energy: -75.120 Base-Backbone interact. energy: -1.066 local terms energy: -90.530416 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -105.237468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.237468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237468 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -27.686 Base-Backbone interact. energy: -1.575 local terms energy: -70.290463 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -100.851996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.851996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.851996 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.206 local terms energy: -66.893747 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: 5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -396.368453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.368453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.368453 (E_RNA) where: Base-Base interactions energy: -273.510 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.006 local terms energy: -122.852324 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.747 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -383.686033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686033 (E_RNA) where: Base-Base interactions energy: -259.807 where: short stacking energy: -112.881 Base-Backbone interact. energy: -0.004 local terms energy: -123.875112 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -390.730674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.730674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.730674 (E_RNA) where: Base-Base interactions energy: -269.176 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.002 local terms energy: -121.552792 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -360.704395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.704395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.704395 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.028 local terms energy: -109.158660 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -366.389897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.389897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.389897 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -117.367 Base-Backbone interact. energy: -1.355 local terms energy: -108.557699 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -284.325349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.325349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.325349 (E_RNA) where: Base-Base interactions energy: -186.651 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.047 local terms energy: -97.626825 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -24.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -245.644723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.644723 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.267 local terms energy: -97.000121 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -251.744230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.744230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.744230 (E_RNA) where: Base-Base interactions energy: -156.739 where: short stacking energy: -71.254 Base-Backbone interact. energy: 0.670 local terms energy: -95.675074 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -15.822 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: 209 Temperature: 1.300000 Total energy: -107.581611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581611 (E_RNA) where: Base-Base interactions energy: -51.826 where: short stacking energy: -41.456 Base-Backbone interact. energy: -0.377 local terms energy: -55.379053 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: 3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -117.564512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564512 (E_RNA) where: Base-Base interactions energy: -40.689 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.117 local terms energy: -76.758347 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -395.315777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315777 (E_RNA) where: Base-Base interactions energy: -266.676 where: short stacking energy: -116.014 Base-Backbone interact. energy: -0.644 local terms energy: -127.996338 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -378.617823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.617823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.617823 (E_RNA) where: Base-Base interactions energy: -257.808 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.343 local terms energy: -120.466743 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -382.403229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.403229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.403229 (E_RNA) where: Base-Base interactions energy: -261.885 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.007 local terms energy: -120.512065 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -372.054119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054119 (E_RNA) where: Base-Base interactions energy: -258.952 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.464 local terms energy: -112.638128 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -362.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.836626 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -104.229 Base-Backbone interact. energy: -0.002 local terms energy: -113.050854 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -300.889961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.889961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.889961 (E_RNA) where: Base-Base interactions energy: -202.518 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.380 local terms energy: -97.992769 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -237.063579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.063579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.063579 (E_RNA) where: Base-Base interactions energy: -149.160 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.711 local terms energy: -87.191810 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -14.086 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: 210 Temperature: 1.250000 Total energy: -231.302779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.302779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.302779 (E_RNA) where: Base-Base interactions energy: -148.368 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.728 local terms energy: -82.206304 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -116.178577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.178577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.178577 (E_RNA) where: Base-Base interactions energy: -52.800 where: short stacking energy: -21.844 Base-Backbone interact. energy: -0.157 local terms energy: -63.221448 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -119.289085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.289085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.289085 (E_RNA) where: Base-Base interactions energy: -49.013 where: short stacking energy: -41.399 Base-Backbone interact. energy: -0.238 local terms energy: -70.038473 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -9.778 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -391.938199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.938199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.938199 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.560 local terms energy: -129.204437 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -391.474909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.474909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.474909 (E_RNA) where: Base-Base interactions energy: -273.067 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.080 local terms energy: -118.327468 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.181447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.181447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.181447 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -118.326 Base-Backbone interact. energy: -0.121 local terms energy: -114.324706 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -365.307458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.307458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.307458 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -106.040 Base-Backbone interact. energy: -0.059 local terms energy: -117.733745 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -351.369548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.369548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.369548 (E_RNA) where: Base-Base interactions energy: -239.356 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.370 local terms energy: -111.642788 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -288.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.325464 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -80.423 Base-Backbone interact. energy: -0.047 local terms energy: -101.892512 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -257.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763180 (E_RNA) where: Base-Base interactions energy: -161.338 where: short stacking energy: -72.104 Base-Backbone interact. energy: -1.077 local terms energy: -95.348647 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -18.154 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: 211 Temperature: 1.250000 Total energy: -223.727634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.727634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727634 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -70.137 Base-Backbone interact. energy: -0.260 local terms energy: -89.948981 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -20.271 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -123.124167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124167 (E_RNA) where: Base-Base interactions energy: -50.992 where: short stacking energy: -36.729 Base-Backbone interact. energy: -0.085 local terms energy: -72.047150 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -114.240677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.240677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.240677 (E_RNA) where: Base-Base interactions energy: -64.886 where: short stacking energy: -22.081 Base-Backbone interact. energy: -0.399 local terms energy: -48.955446 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -399.814252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.814252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.814252 (E_RNA) where: Base-Base interactions energy: -271.890 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.026 local terms energy: -127.898193 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -384.453581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453581 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -122.247 Base-Backbone interact. energy: -0.021 local terms energy: -122.007415 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -378.744211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.744211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.744211 (E_RNA) where: Base-Base interactions energy: -260.749 where: short stacking energy: -112.097 Base-Backbone interact. energy: -0.041 local terms energy: -117.954470 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -372.684334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.684334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.684334 (E_RNA) where: Base-Base interactions energy: -252.038 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.105 local terms energy: -120.540981 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -344.081511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.081511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.081511 (E_RNA) where: Base-Base interactions energy: -239.864 where: short stacking energy: -106.930 Base-Backbone interact. energy: -0.247 local terms energy: -103.970752 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -323.858973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.858973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.858973 (E_RNA) where: Base-Base interactions energy: -223.255 where: short stacking energy: -85.446 Base-Backbone interact. energy: -0.314 local terms energy: -100.289906 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -228.019538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.019538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.019538 (E_RNA) where: Base-Base interactions energy: -145.206 where: short stacking energy: -76.744 Base-Backbone interact. energy: -0.055 local terms energy: -82.759113 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -235.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.896790 (E_RNA) where: Base-Base interactions energy: -152.269 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.063 local terms energy: -83.565493 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -114.927826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.927826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.927826 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -36.507 Base-Backbone interact. energy: -0.668 local terms energy: -59.193335 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -0.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.650735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.650735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.650735 (E_RNA) where: Base-Base interactions energy: -49.609 where: short stacking energy: -25.439 Base-Backbone interact. energy: -1.491 local terms energy: -59.550621 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: 7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -395.282839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282839 (E_RNA) where: Base-Base interactions energy: -276.451 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.302 local terms energy: -118.529820 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -379.172775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172775 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -114.921 Base-Backbone interact. energy: -0.001 local terms energy: -124.340403 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -379.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.428695 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -113.937 Base-Backbone interact. energy: -0.001 local terms energy: -129.806653 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -369.022284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.022284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.022284 (E_RNA) where: Base-Base interactions energy: -259.209 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.735 local terms energy: -109.078254 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -365.498977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.498977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.498977 (E_RNA) where: Base-Base interactions energy: -246.825 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.582 local terms energy: -118.091741 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -12.016 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: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -325.846820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.846820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.846820 (E_RNA) where: Base-Base interactions energy: -212.704 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.814 local terms energy: -112.329224 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -29.121 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: 213 Temperature: 1.200000 Total energy: -226.300027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.300027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.300027 (E_RNA) where: Base-Base interactions energy: -135.627 where: short stacking energy: -48.554 Base-Backbone interact. energy: -0.696 local terms energy: -89.977067 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -237.681873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.681873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.681873 (E_RNA) where: Base-Base interactions energy: -138.231 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.284 local terms energy: -99.166625 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -22.585 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: 213 Temperature: 1.300000 Total energy: -113.686672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.686672 (E_RNA) where: Base-Base interactions energy: -50.691 where: short stacking energy: -38.091 Base-Backbone interact. energy: -1.038 local terms energy: -61.957279 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.655 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: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -112.753100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.753100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.753100 (E_RNA) where: Base-Base interactions energy: -49.709 where: short stacking energy: -33.717 Base-Backbone interact. energy: 0.975 local terms energy: -64.019231 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -400.140438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.140438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.140438 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.048 local terms energy: -125.531379 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -388.224557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.224557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224557 (E_RNA) where: Base-Base interactions energy: -264.445 where: short stacking energy: -118.708 Base-Backbone interact. energy: -0.003 local terms energy: -123.777188 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -378.529708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.529708 (E_RNA) where: Base-Base interactions energy: -247.878 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.550 local terms energy: -130.102587 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -370.507806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.507806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.507806 (E_RNA) where: Base-Base interactions energy: -253.293 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.000 local terms energy: -117.214791 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -369.994377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.994377 (E_RNA) where: Base-Base interactions energy: -261.713 where: short stacking energy: -118.630 Base-Backbone interact. energy: 0.895 local terms energy: -109.176855 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -289.605158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.605158 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -84.991 Base-Backbone interact. energy: 0.767 local terms energy: -98.132087 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -22.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -231.777546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.777546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.777546 (E_RNA) where: Base-Base interactions energy: -137.936 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.118 local terms energy: -93.723739 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -17.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -231.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.150971 (E_RNA) where: Base-Base interactions energy: -138.086 where: short stacking energy: -62.382 Base-Backbone interact. energy: -1.284 local terms energy: -91.780608 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -111.787351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.787351 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -38.528 Base-Backbone interact. energy: -0.022 local terms energy: -69.005690 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -102.279989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.279989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.279989 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -31.589 Base-Backbone interact. energy: -0.403 local terms energy: -64.937335 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -3.244 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -387.875433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875433 (E_RNA) where: Base-Base interactions energy: -262.046 where: short stacking energy: -118.108 Base-Backbone interact. energy: 0.779 local terms energy: -126.608401 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -382.514866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.514866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.514866 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.283 local terms energy: -117.521914 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -383.966238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.966238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.966238 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.173 local terms energy: -129.216970 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -376.599435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.599435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.599435 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.004 local terms energy: -118.833268 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -371.800954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.800954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.800954 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.287 local terms energy: -123.687520 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -309.788624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.788624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.788624 (E_RNA) where: Base-Base interactions energy: -197.701 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.463 local terms energy: -111.624848 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -220.430875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.430875 (E_RNA) where: Base-Base interactions energy: -134.395 where: short stacking energy: -64.509 Base-Backbone interact. energy: -1.482 local terms energy: -84.554059 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -264.548959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.548959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.548959 (E_RNA) where: Base-Base interactions energy: -170.363 where: short stacking energy: -92.650 Base-Backbone interact. energy: -1.036 local terms energy: -93.150531 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -26.470 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: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -107.031270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.031270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.031270 (E_RNA) where: Base-Base interactions energy: -43.467 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.436 local terms energy: -63.128080 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -13.338 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: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -111.919976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.919976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.919976 (E_RNA) where: Base-Base interactions energy: -38.692 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.112 local terms energy: -73.116686 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -390.860079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.860079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.860079 (E_RNA) where: Base-Base interactions energy: -263.641 where: short stacking energy: -123.880 Base-Backbone interact. energy: -1.246 local terms energy: -125.973328 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -389.493746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.493746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.493746 (E_RNA) where: Base-Base interactions energy: -265.860 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.159 local terms energy: -123.474556 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -372.310152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.310152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.310152 (E_RNA) where: Base-Base interactions energy: -246.347 where: short stacking energy: -110.059 Base-Backbone interact. energy: -1.040 local terms energy: -124.922861 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -381.002017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.002017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002017 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -117.221 Base-Backbone interact. energy: -0.012 local terms energy: -118.050793 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -340.188629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.188629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.188629 (E_RNA) where: Base-Base interactions energy: -224.243 where: short stacking energy: -92.499 Base-Backbone interact. energy: 0.666 local terms energy: -116.612037 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -28.059 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: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -281.035410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.035410 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.103 local terms energy: -86.282104 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -258.922752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.922752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.922752 (E_RNA) where: Base-Base interactions energy: -165.789 where: short stacking energy: -80.834 Base-Backbone interact. energy: -0.692 local terms energy: -92.442115 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -220.583180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.583180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.583180 (E_RNA) where: Base-Base interactions energy: -130.833 where: short stacking energy: -63.829 Base-Backbone interact. energy: 1.383 local terms energy: -91.133318 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -12.540 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: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -102.452731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.452731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.452731 (E_RNA) where: Base-Base interactions energy: -29.542 where: short stacking energy: -21.308 Base-Backbone interact. energy: 1.251 local terms energy: -74.162385 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -118.562714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.562714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.562714 (E_RNA) where: Base-Base interactions energy: -50.072 where: short stacking energy: -33.731 Base-Backbone interact. energy: -0.213 local terms energy: -68.277367 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -8.036 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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -388.452005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.452005 (E_RNA) where: Base-Base interactions energy: -266.873 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.122 local terms energy: -121.456344 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -375.967818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967818 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -108.881 Base-Backbone interact. energy: 0.986 local terms energy: -122.995813 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -19.912 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -386.034521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.034521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.034521 (E_RNA) where: Base-Base interactions energy: -264.729 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.002 local terms energy: -121.303258 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -367.146150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.146150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.146150 (E_RNA) where: Base-Base interactions energy: -251.860 where: short stacking energy: -101.892 Base-Backbone interact. energy: -0.089 local terms energy: -115.197231 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -324.372041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.372041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.372041 (E_RNA) where: Base-Base interactions energy: -210.483 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.443 local terms energy: -113.446546 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -275.404985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.404985 (E_RNA) where: Base-Base interactions energy: -173.292 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.257 local terms energy: -101.855318 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -238.085278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.085278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.085278 (E_RNA) where: Base-Base interactions energy: -149.586 where: short stacking energy: -78.955 Base-Backbone interact. energy: -1.455 local terms energy: -87.043819 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -124.283269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.283269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.283269 (E_RNA) where: Base-Base interactions energy: -54.509 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.355 local terms energy: -69.418803 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -5.038 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -185.971650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971650 (E_RNA) where: Base-Base interactions energy: -108.281 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.231 local terms energy: -77.459378 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -13.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -108.568072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568072 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.092 local terms energy: -68.333065 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -393.337054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.337054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.337054 (E_RNA) where: Base-Base interactions energy: -265.692 where: short stacking energy: -115.959 Base-Backbone interact. energy: -0.235 local terms energy: -127.409266 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -37.528 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: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -377.009923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.009923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.009923 (E_RNA) where: Base-Base interactions energy: -255.203 where: short stacking energy: -121.303 Base-Backbone interact. energy: -0.001 local terms energy: -121.805518 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -17.365 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -380.491044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491044 (E_RNA) where: Base-Base interactions energy: -255.296 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.002 local terms energy: -125.192404 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -20.562 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: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -368.950144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.950144 (E_RNA) where: Base-Base interactions energy: -244.703 where: short stacking energy: -108.013 Base-Backbone interact. energy: 0.903 local terms energy: -125.150657 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -320.974301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.974301 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -89.439 Base-Backbone interact. energy: -0.043 local terms energy: -118.674889 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -298.843269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.843269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.843269 (E_RNA) where: Base-Base interactions energy: -203.503 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.287 local terms energy: -95.052929 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -24.518 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: 218 Temperature: 1.200000 Total energy: -249.763617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.763617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.763617 (E_RNA) where: Base-Base interactions energy: -171.172 where: short stacking energy: -73.371 Base-Backbone interact. energy: 1.389 local terms energy: -79.980777 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -146.641903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.641903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.641903 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.899 local terms energy: -58.134152 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -194.825444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.825444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.825444 (E_RNA) where: Base-Base interactions energy: -118.123 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.919 local terms energy: -75.783286 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -11.665 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -109.246962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.246962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.246962 (E_RNA) where: Base-Base interactions energy: -46.816 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.118 local terms energy: -62.312915 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -7.410 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: 219 Temperature: 0.900000 Total energy: -384.319942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.319942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.319942 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.002 local terms energy: -121.380418 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -379.071444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.071444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.071444 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -115.797 Base-Backbone interact. energy: 1.560 local terms energy: -117.455614 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -379.334172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.334172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.334172 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.334 local terms energy: -125.480770 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -348.343718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.343718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.343718 (E_RNA) where: Base-Base interactions energy: -236.640 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.599 local terms energy: -111.104564 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -361.061874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.061874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.061874 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -106.552 Base-Backbone interact. energy: -0.148 local terms energy: -113.803637 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -15.732 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: 1 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -288.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.549297 (E_RNA) where: Base-Base interactions energy: -192.973 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.073 local terms energy: -95.503830 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -22.793 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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -275.933048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.933048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.933048 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.509 local terms energy: -92.389183 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -21.499 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: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -200.829716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.829716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.829716 (E_RNA) where: Base-Base interactions energy: -115.172 where: short stacking energy: -48.173 Base-Backbone interact. energy: 0.537 local terms energy: -86.194904 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -109.929401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.929401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.929401 (E_RNA) where: Base-Base interactions energy: -49.650 where: short stacking energy: -40.006 Base-Backbone interact. energy: -0.689 local terms energy: -59.590551 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: 3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -116.702886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.702886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.702886 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -35.943 Base-Backbone interact. energy: -0.166 local terms energy: -80.593960 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -8.163 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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -398.169945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.169945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.169945 (E_RNA) where: Base-Base interactions energy: -269.577 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.577 local terms energy: -128.016097 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -390.554782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.554782 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.340 local terms energy: -124.293598 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -376.435812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.435812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.435812 (E_RNA) where: Base-Base interactions energy: -260.006 where: short stacking energy: -116.863 Base-Backbone interact. energy: -0.187 local terms energy: -116.242568 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -35.916 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -377.714279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.714279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.714279 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.240 local terms energy: -123.503964 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -315.830411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.830411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.830411 (E_RNA) where: Base-Base interactions energy: -222.223 where: short stacking energy: -83.146 Base-Backbone interact. energy: -0.845 local terms energy: -92.762372 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -358.174977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.174977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.174977 (E_RNA) where: Base-Base interactions energy: -245.603 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.614 local terms energy: -111.957863 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -13.270 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -261.165459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.165459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.165459 (E_RNA) where: Base-Base interactions energy: -175.112 where: short stacking energy: -71.983 Base-Backbone interact. energy: -0.175 local terms energy: -85.878619 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -23.114 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: 220 Temperature: 1.250000 Total energy: -236.567308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.567308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.567308 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -69.155 Base-Backbone interact. energy: -0.007 local terms energy: -87.971054 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -17.123 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -120.280734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.280734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.280734 (E_RNA) where: Base-Base interactions energy: -34.332 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.291 local terms energy: -85.657449 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -110.321909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.321909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.321909 (E_RNA) where: Base-Base interactions energy: -43.000 where: short stacking energy: -31.219 Base-Backbone interact. energy: -0.161 local terms energy: -67.160802 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -394.936372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.936372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.936372 (E_RNA) where: Base-Base interactions energy: -270.345 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.222 local terms energy: -124.369783 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.429 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -383.441695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.441695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.441695 (E_RNA) where: Base-Base interactions energy: -261.257 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.780 local terms energy: -121.404795 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.216 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: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -390.783591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.783591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.783591 (E_RNA) where: Base-Base interactions energy: -259.840 where: short stacking energy: -123.073 Base-Backbone interact. energy: -0.008 local terms energy: -130.935520 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -381.084909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.084909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.084909 (E_RNA) where: Base-Base interactions energy: -258.190 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.110 local terms energy: -122.785088 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -303.009059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.009059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.009059 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.149 local terms energy: -111.711869 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -343.320907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320907 (E_RNA) where: Base-Base interactions energy: -233.777 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.004 local terms energy: -109.539184 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -261.768549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.768549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.768549 (E_RNA) where: Base-Base interactions energy: -168.806 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.240 local terms energy: -92.721945 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -20.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -242.566632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.566632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.566632 (E_RNA) where: Base-Base interactions energy: -156.627 where: short stacking energy: -65.115 Base-Backbone interact. energy: 0.099 local terms energy: -86.038548 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -13.127 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -107.114741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.114741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114741 (E_RNA) where: Base-Base interactions energy: -47.853 where: short stacking energy: -37.858 Base-Backbone interact. energy: -0.210 local terms energy: -59.052249 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -108.623455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.623455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.623455 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.417 local terms energy: -67.210085 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -1.747 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -395.837851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.837851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.837851 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -124.357 Base-Backbone interact. energy: -0.994 local terms energy: -122.546752 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -383.042241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.042241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.042241 (E_RNA) where: Base-Base interactions energy: -259.905 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.001 local terms energy: -123.136197 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -377.193571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.193571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.193571 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -108.999 Base-Backbone interact. energy: 0.532 local terms energy: -125.968637 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -358.753346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.753346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.753346 (E_RNA) where: Base-Base interactions energy: -247.557 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.007 local terms energy: -111.189420 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.967 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: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -351.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442518 (E_RNA) where: Base-Base interactions energy: -238.408 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.271 local terms energy: -112.763697 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -312.746504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.746504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.746504 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -88.461 Base-Backbone interact. energy: -0.024 local terms energy: -94.170069 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -11.255 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: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -265.449437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.449437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.449437 (E_RNA) where: Base-Base interactions energy: -169.051 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.674 local terms energy: -95.724701 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -272.657897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.657897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.657897 (E_RNA) where: Base-Base interactions energy: -174.081 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.064 local terms energy: -98.512378 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -109.099983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.099983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.099983 (E_RNA) where: Base-Base interactions energy: -37.478 where: short stacking energy: -37.400 Base-Backbone interact. energy: -0.245 local terms energy: -71.377325 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -106.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025529 (E_RNA) where: Base-Base interactions energy: -31.915 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.232 local terms energy: -73.878181 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -8.182 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -394.060958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.060958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.060958 (E_RNA) where: Base-Base interactions energy: -268.969 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.576 local terms energy: -124.516159 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.908 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: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -384.350579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350579 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -121.415 Base-Backbone interact. energy: -1.866 local terms energy: -125.495792 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.782 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -383.171635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.171635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.171635 (E_RNA) where: Base-Base interactions energy: -259.326 where: short stacking energy: -110.953 Base-Backbone interact. energy: -0.008 local terms energy: -123.838331 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -365.482943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.482943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.482943 (E_RNA) where: Base-Base interactions energy: -242.823 where: short stacking energy: -111.687 Base-Backbone interact. energy: -0.276 local terms energy: -122.383773 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -355.380966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.380966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.380966 (E_RNA) where: Base-Base interactions energy: -235.123 where: short stacking energy: -93.659 Base-Backbone interact. energy: -0.014 local terms energy: -120.244064 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -311.353089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.353089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.353089 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.291 local terms energy: -114.853778 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -29.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -270.810651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.810651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.810651 (E_RNA) where: Base-Base interactions energy: -169.378 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.317 local terms energy: -101.115495 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -22.127 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -260.947365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.947365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.947365 (E_RNA) where: Base-Base interactions energy: -167.940 where: short stacking energy: -82.860 Base-Backbone interact. energy: -0.199 local terms energy: -92.808958 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -21.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -117.325081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.325081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.325081 (E_RNA) where: Base-Base interactions energy: -53.123 where: short stacking energy: -35.735 Base-Backbone interact. energy: 2.207 local terms energy: -66.408888 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.580129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.580129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.580129 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -32.785 Base-Backbone interact. energy: 2.499 local terms energy: -80.588667 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -395.703107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.703107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.703107 (E_RNA) where: Base-Base interactions energy: -266.174 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.316 local terms energy: -129.212812 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -385.229135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.229135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.229135 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.001 local terms energy: -126.638814 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -20.023 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -376.665994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.665994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.665994 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -109.276 Base-Backbone interact. energy: -1.164 local terms energy: -119.134300 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -35.235 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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -370.125431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125431 (E_RNA) where: Base-Base interactions energy: -253.108 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.710 local terms energy: -116.308150 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -356.003395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.003395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.003395 (E_RNA) where: Base-Base interactions energy: -245.777 where: short stacking energy: -110.884 Base-Backbone interact. energy: -1.236 local terms energy: -108.990061 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.546 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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -305.894011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.894011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.894011 (E_RNA) where: Base-Base interactions energy: -207.899 where: short stacking energy: -81.725 Base-Backbone interact. energy: -1.054 local terms energy: -96.941326 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -211.350915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.350915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.350915 (E_RNA) where: Base-Base interactions energy: -126.330 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.552 local terms energy: -84.468703 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -251.786683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.786683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.786683 (E_RNA) where: Base-Base interactions energy: -158.284 where: short stacking energy: -73.974 Base-Backbone interact. energy: 1.668 local terms energy: -95.170487 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -146.113936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.113936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.113936 (E_RNA) where: Base-Base interactions energy: -55.198 where: short stacking energy: -48.670 Base-Backbone interact. energy: 0.924 local terms energy: -91.840115 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -115.751361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.751361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.751361 (E_RNA) where: Base-Base interactions energy: -48.148 where: short stacking energy: -22.349 Base-Backbone interact. energy: 1.201 local terms energy: -68.804462 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -395.137716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137716 (E_RNA) where: Base-Base interactions energy: -270.945 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.004 local terms energy: -124.188463 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -388.192461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.192461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.192461 (E_RNA) where: Base-Base interactions energy: -261.682 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.124 local terms energy: -126.386486 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -367.914355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.914355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.914355 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.603 local terms energy: -123.135076 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -34.293 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -363.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088824 (E_RNA) where: Base-Base interactions energy: -242.298 where: short stacking energy: -110.007 Base-Backbone interact. energy: -0.438 local terms energy: -120.352788 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -374.172502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.172502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172502 (E_RNA) where: Base-Base interactions energy: -247.978 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.017 local terms energy: -126.177272 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -300.288414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.288414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.288414 (E_RNA) where: Base-Base interactions energy: -200.333 where: short stacking energy: -81.282 Base-Backbone interact. energy: -0.393 local terms energy: -99.562650 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -28.745 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: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -226.159765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.159765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.159765 (E_RNA) where: Base-Base interactions energy: -138.411 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.033 local terms energy: -87.716492 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -250.379217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.379217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.379217 (E_RNA) where: Base-Base interactions energy: -166.467 where: short stacking energy: -83.791 Base-Backbone interact. energy: -0.174 local terms energy: -83.738797 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -128.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.647775 (E_RNA) where: Base-Base interactions energy: -51.595 where: short stacking energy: -41.466 Base-Backbone interact. energy: 1.541 local terms energy: -78.594306 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -119.570367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.570367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.570367 (E_RNA) where: Base-Base interactions energy: -48.713 where: short stacking energy: -39.223 Base-Backbone interact. energy: 0.118 local terms energy: -70.975633 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.140 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -382.574515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.574515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.574515 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -115.318 Base-Backbone interact. energy: -0.631 local terms energy: -125.625501 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -384.430245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.430245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430245 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.486 local terms energy: -121.926098 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -37.495 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -381.378374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.378374 (E_RNA) where: Base-Base interactions energy: -269.188 where: short stacking energy: -126.339 Base-Backbone interact. energy: -0.594 local terms energy: -111.596099 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -368.337484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.337484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.337484 (E_RNA) where: Base-Base interactions energy: -250.786 where: short stacking energy: -114.878 Base-Backbone interact. energy: 0.038 local terms energy: -117.589801 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -358.484140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.484140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.484140 (E_RNA) where: Base-Base interactions energy: -241.234 where: short stacking energy: -102.200 Base-Backbone interact. energy: -0.306 local terms energy: -116.944211 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -310.233618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.233618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.233618 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.079 local terms energy: -104.257379 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -274.266868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.266868 (E_RNA) where: Base-Base interactions energy: -188.506 where: short stacking energy: -79.612 Base-Backbone interact. energy: 0.348 local terms energy: -86.108228 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -22.476 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: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -212.815357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.815357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.815357 (E_RNA) where: Base-Base interactions energy: -126.397 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.320 local terms energy: -86.098762 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -112.527489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.527489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.527489 (E_RNA) where: Base-Base interactions energy: -53.120 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.203 local terms energy: -59.204442 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -106.686753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.686753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.686753 (E_RNA) where: Base-Base interactions energy: -35.268 where: short stacking energy: -30.527 Base-Backbone interact. energy: -0.050 local terms energy: -71.368613 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: 1.081 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: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -384.962140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.962140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.962140 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.035 local terms energy: -129.922439 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -386.589624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589624 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -114.245 Base-Backbone interact. energy: 0.351 local terms energy: -125.013455 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -376.291966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.291966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.291966 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.002 local terms energy: -118.577848 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -365.601204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.601204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.601204 (E_RNA) where: Base-Base interactions energy: -245.418 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.468 local terms energy: -119.714777 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -31.550 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -357.789301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.789301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.789301 (E_RNA) where: Base-Base interactions energy: -244.536 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.859 local terms energy: -112.394195 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -320.179181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.179181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.179181 (E_RNA) where: Base-Base interactions energy: -208.601 where: short stacking energy: -97.355 Base-Backbone interact. energy: -0.012 local terms energy: -111.565797 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.840 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -275.662976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.662976 (E_RNA) where: Base-Base interactions energy: -181.323 where: short stacking energy: -78.980 Base-Backbone interact. energy: -0.514 local terms energy: -93.825483 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -233.725505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.725505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725505 (E_RNA) where: Base-Base interactions energy: -146.188 where: short stacking energy: -69.840 Base-Backbone interact. energy: -1.325 local terms energy: -86.213196 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -12.640 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -113.893896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.893896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.893896 (E_RNA) where: Base-Base interactions energy: -52.859 where: short stacking energy: -34.791 Base-Backbone interact. energy: -0.366 local terms energy: -60.669173 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: 1.208 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -104.905815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.905815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.905815 (E_RNA) where: Base-Base interactions energy: -58.871 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.405 local terms energy: -45.630006 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -390.701461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.701461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.701461 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.945 local terms energy: -122.153463 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -386.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.000937 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -120.113 Base-Backbone interact. energy: -0.001 local terms energy: -122.091362 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -382.800991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.800991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.800991 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.004 local terms energy: -121.273750 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.972 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -371.414133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.414133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.414133 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -113.793 Base-Backbone interact. energy: -1.564 local terms energy: -113.446972 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -34.750 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -364.400370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.400370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.400370 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -113.165 Base-Backbone interact. energy: -0.849 local terms energy: -102.992266 where: bonds (distance) C4'-P energy: -8.653 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -33.057 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: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -275.145114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.145114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.145114 (E_RNA) where: Base-Base interactions energy: -179.726 where: short stacking energy: -74.043 Base-Backbone interact. energy: -0.985 local terms energy: -94.434036 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -281.442923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.442923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.442923 (E_RNA) where: Base-Base interactions energy: -183.772 where: short stacking energy: -76.898 Base-Backbone interact. energy: 0.113 local terms energy: -97.784411 where: bonds (distance) C4'-P energy: -9.732 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -262.224535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.224535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.224535 (E_RNA) where: Base-Base interactions energy: -165.883 where: short stacking energy: -77.806 Base-Backbone interact. energy: -1.486 local terms energy: -94.856004 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -119.373351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.373351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.373351 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -30.538 Base-Backbone interact. energy: 0.061 local terms energy: -71.880917 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -165.178438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.178438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.178438 (E_RNA) where: Base-Base interactions energy: -95.441 where: short stacking energy: -48.103 Base-Backbone interact. energy: -0.997 local terms energy: -68.740554 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -387.542941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.542941 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.727 local terms energy: -122.054730 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -383.155674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.155674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.155674 (E_RNA) where: Base-Base interactions energy: -267.766 where: short stacking energy: -122.244 Base-Backbone interact. energy: 0.066 local terms energy: -115.456120 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.231 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -379.658555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.658555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658555 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.002 local terms energy: -118.489896 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.515 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -375.840872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.840872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.840872 (E_RNA) where: Base-Base interactions energy: -252.230 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.562 local terms energy: -123.048516 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.058 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -359.151462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.151462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.151462 (E_RNA) where: Base-Base interactions energy: -247.408 where: short stacking energy: -109.645 Base-Backbone interact. energy: -0.006 local terms energy: -111.738195 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -32.064 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -293.510145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.510145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.510145 (E_RNA) where: Base-Base interactions energy: -198.447 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.265 local terms energy: -94.797405 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -20.251 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: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -275.569488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.569488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.569488 (E_RNA) where: Base-Base interactions energy: -172.606 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.332 local terms energy: -102.631389 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -271.688575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.688575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688575 (E_RNA) where: Base-Base interactions energy: -175.891 where: short stacking energy: -78.388 Base-Backbone interact. energy: 0.677 local terms energy: -96.474007 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -16.184 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -116.459284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.459284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.459284 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -36.669 Base-Backbone interact. energy: -0.270 local terms energy: -75.395252 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -2.410 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: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -145.976430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.976430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.976430 (E_RNA) where: Base-Base interactions energy: -79.536 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.568 local terms energy: -65.872003 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -387.311430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.311430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.311430 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -112.823 Base-Backbone interact. energy: -1.058 local terms energy: -120.367395 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -16.324 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: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -386.118407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.118407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.118407 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -117.793 Base-Backbone interact. energy: 0.812 local terms energy: -124.526285 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -375.435021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.435021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.435021 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.782 local terms energy: -117.605845 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -368.968138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.968138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.968138 (E_RNA) where: Base-Base interactions energy: -257.053 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.024 local terms energy: -111.890725 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -370.079689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.079689 (E_RNA) where: Base-Base interactions energy: -251.772 where: short stacking energy: -105.687 Base-Backbone interact. energy: -2.651 local terms energy: -115.656366 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -19.209 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: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -318.941923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.941923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.941923 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -93.193 Base-Backbone interact. energy: -0.684 local terms energy: -107.040904 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -343.493353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.493353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.493353 (E_RNA) where: Base-Base interactions energy: -240.326 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.218 local terms energy: -102.948487 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -226.100627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100627 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.933 local terms energy: -84.787542 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -10.565 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: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -168.118826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.118826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.118826 (E_RNA) where: Base-Base interactions energy: -103.019 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.882 local terms energy: -64.218124 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -112.926236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.926236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.926236 (E_RNA) where: Base-Base interactions energy: -41.089 where: short stacking energy: -41.089 Base-Backbone interact. energy: 0.422 local terms energy: -72.259871 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -383.694281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.694281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.694281 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.004 local terms energy: -122.147759 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -392.279354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.279354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.279354 (E_RNA) where: Base-Base interactions energy: -270.759 where: short stacking energy: -119.558 Base-Backbone interact. energy: -0.001 local terms energy: -121.519263 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -385.578943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.578943 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.256 local terms energy: -124.227543 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -367.615758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.615758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.615758 (E_RNA) where: Base-Base interactions energy: -243.703 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.101 local terms energy: -123.811963 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -332.042823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.042823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.042823 (E_RNA) where: Base-Base interactions energy: -230.440 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.624 local terms energy: -100.979519 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -344.633316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.633316 (E_RNA) where: Base-Base interactions energy: -232.738 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.105 local terms energy: -111.790202 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -36.557 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: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -339.105597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.105597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.105597 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.545 local terms energy: -109.264748 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -187.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.378664 (E_RNA) where: Base-Base interactions energy: -108.215 where: short stacking energy: -55.655 Base-Backbone interact. energy: 0.431 local terms energy: -79.595121 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -230.461784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.461784 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -60.030 Base-Backbone interact. energy: -0.262 local terms energy: -93.641675 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -109.413529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.413529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.413529 (E_RNA) where: Base-Base interactions energy: -47.731 where: short stacking energy: -24.709 Base-Backbone interact. energy: -0.882 local terms energy: -60.800515 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -396.182309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.182309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.182309 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -126.188 Base-Backbone interact. energy: -0.361 local terms energy: -126.137204 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.157 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: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -381.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206968 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.002 local terms energy: -122.934277 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -363.001955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.001955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.001955 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.001 local terms energy: -118.415154 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -365.134101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.134101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.134101 (E_RNA) where: Base-Base interactions energy: -247.128 where: short stacking energy: -110.447 Base-Backbone interact. energy: -0.009 local terms energy: -117.997170 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -364.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.637960 (E_RNA) where: Base-Base interactions energy: -247.619 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.307 local terms energy: -116.712239 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -334.503212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503212 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -97.600 Base-Backbone interact. energy: -0.069 local terms energy: -108.199215 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -29.507 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -291.637722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.637722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.637722 (E_RNA) where: Base-Base interactions energy: -191.744 where: short stacking energy: -80.721 Base-Backbone interact. energy: 0.158 local terms energy: -100.051488 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.975 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: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -243.042213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.042213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.042213 (E_RNA) where: Base-Base interactions energy: -153.570 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.387 local terms energy: -89.085625 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -232.121277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.121277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.121277 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -63.922 Base-Backbone interact. energy: -0.048 local terms energy: -90.598606 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.929355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.929355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.929355 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -32.638 Base-Backbone interact. energy: -0.651 local terms energy: -66.451328 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -13.433 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: 233 Temperature: 0.900000 Total energy: -392.383458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.383458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.383458 (E_RNA) where: Base-Base interactions energy: -263.777 where: short stacking energy: -121.467 Base-Backbone interact. energy: -0.000 local terms energy: -128.606527 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.910 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -396.122047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.122047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.122047 (E_RNA) where: Base-Base interactions energy: -267.669 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.002 local terms energy: -128.450573 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -38.812 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -378.072935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.072935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.072935 (E_RNA) where: Base-Base interactions energy: -251.971 where: short stacking energy: -116.337 Base-Backbone interact. energy: -0.239 local terms energy: -125.863605 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -375.058239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.058239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.058239 (E_RNA) where: Base-Base interactions energy: -256.404 where: short stacking energy: -113.691 Base-Backbone interact. energy: -0.201 local terms energy: -118.452836 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -350.507386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.507386 (E_RNA) where: Base-Base interactions energy: -243.783 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.240 local terms energy: -106.484779 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -295.447119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.447119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.447119 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -79.656 Base-Backbone interact. energy: -0.791 local terms energy: -98.233219 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -304.691070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.691070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.691070 (E_RNA) where: Base-Base interactions energy: -214.045 where: short stacking energy: -85.717 Base-Backbone interact. energy: 1.245 local terms energy: -91.890969 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -23.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -231.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.664386 (E_RNA) where: Base-Base interactions energy: -144.432 where: short stacking energy: -57.514 Base-Backbone interact. energy: -0.456 local terms energy: -86.776741 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -267.215136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.215136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.215136 (E_RNA) where: Base-Base interactions energy: -172.941 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.997 local terms energy: -93.277690 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -18.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -135.210163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.210163 (E_RNA) where: Base-Base interactions energy: -74.152 where: short stacking energy: -36.244 Base-Backbone interact. energy: 4.984 local terms energy: -66.042102 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: 5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -398.550024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.550024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.550024 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.581 local terms energy: -119.566709 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -15.784 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -389.957175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.957175 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.051 local terms energy: -125.769219 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -379.544511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.544511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.544511 (E_RNA) where: Base-Base interactions energy: -260.045 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.762 local terms energy: -118.737895 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -372.379982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.379982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.379982 (E_RNA) where: Base-Base interactions energy: -261.916 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.397 local terms energy: -110.067487 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -32.043 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -357.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159708 (E_RNA) where: Base-Base interactions energy: -247.047 where: short stacking energy: -107.840 Base-Backbone interact. energy: -0.141 local terms energy: -109.972051 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -288.747553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.747553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.747553 (E_RNA) where: Base-Base interactions energy: -196.149 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.364 local terms energy: -92.235047 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -304.084363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.084363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.084363 (E_RNA) where: Base-Base interactions energy: -195.008 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.358 local terms energy: -108.717653 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -250.468320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.468320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.468320 (E_RNA) where: Base-Base interactions energy: -155.513 where: short stacking energy: -76.132 Base-Backbone interact. energy: -0.196 local terms energy: -94.759797 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -227.934644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.934644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.934644 (E_RNA) where: Base-Base interactions energy: -146.336 where: short stacking energy: -70.503 Base-Backbone interact. energy: -0.403 local terms energy: -81.196011 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -15.186 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: 234 Temperature: 1.350000 Total energy: -118.676303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.676303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.676303 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.763 local terms energy: -67.763290 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -393.042952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.042952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.042952 (E_RNA) where: Base-Base interactions energy: -264.580 where: short stacking energy: -116.429 Base-Backbone interact. energy: -0.985 local terms energy: -127.478020 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -373.102672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.102672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.102672 (E_RNA) where: Base-Base interactions energy: -255.971 where: short stacking energy: -113.757 Base-Backbone interact. energy: -0.916 local terms energy: -116.215809 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.697 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: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -367.675486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.675486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.675486 (E_RNA) where: Base-Base interactions energy: -251.171 where: short stacking energy: -112.088 Base-Backbone interact. energy: -0.006 local terms energy: -116.499364 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -30.446 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: 235 Temperature: 1.050000 Total energy: -370.353696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.353696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.353696 (E_RNA) where: Base-Base interactions energy: -254.186 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.133 local terms energy: -116.034949 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -364.043938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.043938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.043938 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -109.763 Base-Backbone interact. energy: -0.096 local terms energy: -117.959307 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -317.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.153235 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.413 local terms energy: -103.148739 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -278.455389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.455389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.455389 (E_RNA) where: Base-Base interactions energy: -186.812 where: short stacking energy: -77.971 Base-Backbone interact. energy: -0.015 local terms energy: -91.627414 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -181.833280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.833280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.833280 (E_RNA) where: Base-Base interactions energy: -106.244 where: short stacking energy: -56.377 Base-Backbone interact. energy: -0.110 local terms energy: -75.479392 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -4.115 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: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -235.366623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.366623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.366623 (E_RNA) where: Base-Base interactions energy: -145.378 where: short stacking energy: -61.783 Base-Backbone interact. energy: 1.975 local terms energy: -91.964405 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -106.657327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657327 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -41.602 Base-Backbone interact. energy: -0.370 local terms energy: -63.001307 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -394.146183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.146183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.146183 (E_RNA) where: Base-Base interactions energy: -264.806 where: short stacking energy: -122.515 Base-Backbone interact. energy: -0.481 local terms energy: -128.859679 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -375.350521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.350521 (E_RNA) where: Base-Base interactions energy: -255.918 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.005 local terms energy: -119.427511 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -373.986495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.986495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.986495 (E_RNA) where: Base-Base interactions energy: -249.833 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.034 local terms energy: -124.119124 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -18.554 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: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -388.972563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.972563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.972563 (E_RNA) where: Base-Base interactions energy: -262.938 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.006 local terms energy: -126.027651 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -20.515 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: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -361.927015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.927015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.927015 (E_RNA) where: Base-Base interactions energy: -244.341 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.928 local terms energy: -116.658373 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -302.483242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.483242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.483242 (E_RNA) where: Base-Base interactions energy: -210.778 where: short stacking energy: -96.508 Base-Backbone interact. energy: 0.128 local terms energy: -91.833801 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -271.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.469732 (E_RNA) where: Base-Base interactions energy: -176.230 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.107 local terms energy: -95.132809 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.750 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: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -230.311361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.311361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311361 (E_RNA) where: Base-Base interactions energy: -151.398 where: short stacking energy: -72.211 Base-Backbone interact. energy: 0.589 local terms energy: -79.502709 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -217.477204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.477204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.477204 (E_RNA) where: Base-Base interactions energy: -123.252 where: short stacking energy: -66.364 Base-Backbone interact. energy: -1.274 local terms energy: -92.951564 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -106.405685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.405685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.405685 (E_RNA) where: Base-Base interactions energy: -33.664 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.755 local terms energy: -71.986314 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -6.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -388.023576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.023576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.023576 (E_RNA) where: Base-Base interactions energy: -257.954 where: short stacking energy: -123.336 Base-Backbone interact. energy: -1.909 local terms energy: -128.160589 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.644 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -375.577367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577367 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -110.004 Base-Backbone interact. energy: -0.044 local terms energy: -119.415102 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -377.756627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.756627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.756627 (E_RNA) where: Base-Base interactions energy: -253.190 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.570 local terms energy: -123.996771 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.240 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -377.465455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.465455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465455 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.001 local terms energy: -117.604571 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -341.811473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.811473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.811473 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.795 local terms energy: -105.223565 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -27.960 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: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -296.851767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.851767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.851767 (E_RNA) where: Base-Base interactions energy: -197.017 where: short stacking energy: -81.274 Base-Backbone interact. energy: -1.436 local terms energy: -98.398631 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -24.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -291.094246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.094246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.094246 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.334 local terms energy: -92.986482 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -237.284480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.284480 (E_RNA) where: Base-Base interactions energy: -142.206 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.048 local terms energy: -95.031016 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -212.471735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.471735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.471735 (E_RNA) where: Base-Base interactions energy: -135.309 where: short stacking energy: -52.496 Base-Backbone interact. energy: -0.578 local terms energy: -76.585140 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -7.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -99.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.663131 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -34.378 Base-Backbone interact. energy: -0.334 local terms energy: -62.181982 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: 7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -393.233186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.233186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.233186 (E_RNA) where: Base-Base interactions energy: -267.497 where: short stacking energy: -125.185 Base-Backbone interact. energy: -0.248 local terms energy: -125.488033 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -390.635542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.635542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635542 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -119.579 Base-Backbone interact. energy: -1.087 local terms energy: -130.997016 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -381.036515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036515 (E_RNA) where: Base-Base interactions energy: -254.430 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.109 local terms energy: -126.497662 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -20.687 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: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -378.398332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.398332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.398332 (E_RNA) where: Base-Base interactions energy: -260.964 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.060 local terms energy: -117.374378 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -356.044268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.044268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.044268 (E_RNA) where: Base-Base interactions energy: -243.532 where: short stacking energy: -111.157 Base-Backbone interact. energy: -0.587 local terms energy: -111.924445 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -265.492717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.492717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.492717 (E_RNA) where: Base-Base interactions energy: -168.613 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.097 local terms energy: -96.782169 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -15.184 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: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -309.691942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.691942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.691942 (E_RNA) where: Base-Base interactions energy: -207.238 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.070 local terms energy: -102.384149 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -206.686967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686967 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.034 local terms energy: -86.129213 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -13.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -208.842682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.842682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842682 (E_RNA) where: Base-Base interactions energy: -131.139 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.971 local terms energy: -76.732429 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -12.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -92.090185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.090185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.090185 (E_RNA) where: Base-Base interactions energy: -25.047 where: short stacking energy: -20.141 Base-Backbone interact. energy: -0.364 local terms energy: -66.679098 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: 2.340 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -398.011785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.011785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.011785 (E_RNA) where: Base-Base interactions energy: -267.722 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.043 local terms energy: -130.246615 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -375.370796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370796 (E_RNA) where: Base-Base interactions energy: -259.673 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.001 local terms energy: -115.696628 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -380.974384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.974384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.974384 (E_RNA) where: Base-Base interactions energy: -265.014 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.218 local terms energy: -115.742059 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -368.824866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.824866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.824866 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.152 local terms energy: -118.030692 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -353.035317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.035317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.035317 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.210 local terms energy: -111.534564 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -302.757159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.757159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.757159 (E_RNA) where: Base-Base interactions energy: -204.847 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.033 local terms energy: -97.877660 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -25.674 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: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -237.052619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.052619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052619 (E_RNA) where: Base-Base interactions energy: -145.520 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.597 local terms energy: -90.935514 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -204.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.464732 (E_RNA) where: Base-Base interactions energy: -121.426 where: short stacking energy: -61.518 Base-Backbone interact. energy: 1.203 local terms energy: -84.241181 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -163.459124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.459124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.459124 (E_RNA) where: Base-Base interactions energy: -81.712 where: short stacking energy: -46.467 Base-Backbone interact. energy: -0.442 local terms energy: -81.305929 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -13.781 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -116.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002282 (E_RNA) where: Base-Base interactions energy: -50.914 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.374 local terms energy: -64.714820 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -8.109 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -396.884874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884874 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.001 local terms energy: -131.649889 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -391.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.390759 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -122.663 Base-Backbone interact. energy: -1.069 local terms energy: -114.905812 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -370.083975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.083975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.083975 (E_RNA) where: Base-Base interactions energy: -252.034 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.035 local terms energy: -118.014570 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -365.911327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.911327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.911327 (E_RNA) where: Base-Base interactions energy: -241.579 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.036 local terms energy: -124.296577 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -363.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.060884 (E_RNA) where: Base-Base interactions energy: -245.347 where: short stacking energy: -108.756 Base-Backbone interact. energy: -0.001 local terms energy: -117.712717 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -302.781922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.781922 (E_RNA) where: Base-Base interactions energy: -197.956 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.111 local terms energy: -104.714951 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -228.195059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.195059 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -74.989 Base-Backbone interact. energy: -0.052 local terms energy: -88.661470 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -18.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -177.200653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.200653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.200653 (E_RNA) where: Base-Base interactions energy: -108.212 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.200 local terms energy: -68.788285 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -208.604029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.604029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604029 (E_RNA) where: Base-Base interactions energy: -114.116 where: short stacking energy: -62.125 Base-Backbone interact. energy: 0.320 local terms energy: -94.807938 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -23.607 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -105.336266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.336266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.336266 (E_RNA) where: Base-Base interactions energy: -34.087 where: short stacking energy: -32.837 Base-Backbone interact. energy: -0.568 local terms energy: -70.680628 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: 0.610 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: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -394.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602746 (E_RNA) where: Base-Base interactions energy: -274.255 where: short stacking energy: -117.801 Base-Backbone interact. energy: 0.401 local terms energy: -120.748690 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -37.023 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -388.648991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.648991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.648991 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -109.091 Base-Backbone interact. energy: -0.577 local terms energy: -126.565822 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.828 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -371.132956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.132956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.132956 (E_RNA) where: Base-Base interactions energy: -249.717 where: short stacking energy: -112.258 Base-Backbone interact. energy: 0.151 local terms energy: -121.566977 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.571 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -370.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.859588 (E_RNA) where: Base-Base interactions energy: -254.444 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.211 local terms energy: -116.204020 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -358.826013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.826013 (E_RNA) where: Base-Base interactions energy: -244.757 where: short stacking energy: -111.854 Base-Backbone interact. energy: -0.081 local terms energy: -113.987903 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -309.852560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.852560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.852560 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -92.375 Base-Backbone interact. energy: -0.725 local terms energy: -104.016072 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -206.266221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.266221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266221 (E_RNA) where: Base-Base interactions energy: -124.096 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.247 local terms energy: -81.922946 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -230.276854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.276854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.276854 (E_RNA) where: Base-Base interactions energy: -139.569 where: short stacking energy: -69.063 Base-Backbone interact. energy: -0.133 local terms energy: -90.574797 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -166.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.730731 (E_RNA) where: Base-Base interactions energy: -93.946 where: short stacking energy: -61.353 Base-Backbone interact. energy: -0.091 local terms energy: -72.693559 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -12.846 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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -105.490051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.490051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490051 (E_RNA) where: Base-Base interactions energy: -32.863 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.091 local terms energy: -72.536417 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -3.072 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: 242 Temperature: 0.900000 Total energy: -391.168488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.168488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.168488 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.070 local terms energy: -124.527040 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -387.019342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.019342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.019342 (E_RNA) where: Base-Base interactions energy: -261.561 where: short stacking energy: -118.184 Base-Backbone interact. energy: -0.447 local terms energy: -125.011807 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -375.074026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.074026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.074026 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.076 local terms energy: -112.665370 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -367.239392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.239392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.239392 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.608 local terms energy: -115.182847 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.880 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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -361.929242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.929242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.929242 (E_RNA) where: Base-Base interactions energy: -246.734 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.606 local terms energy: -114.588667 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -303.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.150045 (E_RNA) where: Base-Base interactions energy: -204.335 where: short stacking energy: -93.103 Base-Backbone interact. energy: 0.266 local terms energy: -99.081381 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -214.613885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.613885 (E_RNA) where: Base-Base interactions energy: -125.906 where: short stacking energy: -66.130 Base-Backbone interact. energy: 2.493 local terms energy: -91.201077 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -16.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -215.206122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206122 (E_RNA) where: Base-Base interactions energy: -131.372 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.725 local terms energy: -83.109479 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -166.597377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.597377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.597377 (E_RNA) where: Base-Base interactions energy: -88.576 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.562 local terms energy: -77.459810 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.735852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.735852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.735852 (E_RNA) where: Base-Base interactions energy: -35.615 where: short stacking energy: -21.089 Base-Backbone interact. energy: -0.327 local terms energy: -71.793705 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -390.624452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.624452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.624452 (E_RNA) where: Base-Base interactions energy: -268.048 where: short stacking energy: -122.857 Base-Backbone interact. energy: 1.200 local terms energy: -123.776686 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -378.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.438207 (E_RNA) where: Base-Base interactions energy: -255.935 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.057 local terms energy: -122.446639 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -19.243 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: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -376.423486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.423486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.423486 (E_RNA) where: Base-Base interactions energy: -253.474 where: short stacking energy: -107.270 Base-Backbone interact. energy: -0.347 local terms energy: -122.602724 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -371.845280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.845280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.845280 (E_RNA) where: Base-Base interactions energy: -255.787 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.003 local terms energy: -116.056140 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -353.470719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.470719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.470719 (E_RNA) where: Base-Base interactions energy: -245.118 where: short stacking energy: -107.793 Base-Backbone interact. energy: 1.216 local terms energy: -109.568692 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -302.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.123663 (E_RNA) where: Base-Base interactions energy: -195.058 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.083 local terms energy: -106.982882 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -238.936523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936523 (E_RNA) where: Base-Base interactions energy: -155.568 where: short stacking energy: -63.068 Base-Backbone interact. energy: -0.685 local terms energy: -82.683397 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -214.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.216044 (E_RNA) where: Base-Base interactions energy: -123.482 where: short stacking energy: -66.638 Base-Backbone interact. energy: 0.572 local terms energy: -91.306412 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -193.032491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.032491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.032491 (E_RNA) where: Base-Base interactions energy: -102.635 where: short stacking energy: -63.284 Base-Backbone interact. energy: -0.210 local terms energy: -90.187584 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -15.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -109.238255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.238255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.238255 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.090 local terms energy: -75.982549 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.897 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: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -391.713009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.713009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.713009 (E_RNA) where: Base-Base interactions energy: -269.255 where: short stacking energy: -121.570 Base-Backbone interact. energy: -0.230 local terms energy: -122.227923 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -394.249752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.249752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.249752 (E_RNA) where: Base-Base interactions energy: -271.371 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.042 local terms energy: -122.836976 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -378.759410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759410 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.023 local terms energy: -124.129446 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -376.261171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261171 (E_RNA) where: Base-Base interactions energy: -262.864 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.002 local terms energy: -113.395600 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -368.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697353 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.130 local terms energy: -118.064945 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -323.312503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.312503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.312503 (E_RNA) where: Base-Base interactions energy: -218.569 where: short stacking energy: -97.743 Base-Backbone interact. energy: -0.266 local terms energy: -104.477089 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -12.902 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -216.595340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.595340 (E_RNA) where: Base-Base interactions energy: -137.310 where: short stacking energy: -58.469 Base-Backbone interact. energy: -0.247 local terms energy: -79.037844 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -249.051657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.051657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.051657 (E_RNA) where: Base-Base interactions energy: -165.254 where: short stacking energy: -66.116 Base-Backbone interact. energy: 1.627 local terms energy: -85.424422 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -15.577 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: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -185.073964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.073964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.073964 (E_RNA) where: Base-Base interactions energy: -106.124 where: short stacking energy: -41.167 Base-Backbone interact. energy: -0.173 local terms energy: -78.777394 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -130.957347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.957347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.957347 (E_RNA) where: Base-Base interactions energy: -59.270 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.474 local terms energy: -71.213005 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.409563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.409563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.409563 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.002 local terms energy: -127.849998 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -19.004 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -383.577139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577139 (E_RNA) where: Base-Base interactions energy: -263.681 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.311 local terms energy: -119.584927 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -377.355772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.355772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.355772 (E_RNA) where: Base-Base interactions energy: -251.859 where: short stacking energy: -109.225 Base-Backbone interact. energy: 1.437 local terms energy: -126.933979 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -376.820466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.820466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820466 (E_RNA) where: Base-Base interactions energy: -260.690 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.634 local terms energy: -115.495891 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -372.398553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.398553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.398553 (E_RNA) where: Base-Base interactions energy: -247.210 where: short stacking energy: -107.880 Base-Backbone interact. energy: -0.002 local terms energy: -125.186251 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -21.343 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -315.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.353083 (E_RNA) where: Base-Base interactions energy: -209.753 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.088 local terms energy: -105.511591 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -26.749 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -254.679670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.679670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.679670 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -75.969 Base-Backbone interact. energy: -1.308 local terms energy: -91.066620 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -19.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -293.493911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.493911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.493911 (E_RNA) where: Base-Base interactions energy: -192.353 where: short stacking energy: -79.624 Base-Backbone interact. energy: -0.932 local terms energy: -100.209018 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -23.478 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -201.440662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.440662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.440662 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.938 local terms energy: -80.423720 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -12.281 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: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -120.987507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.987507 (E_RNA) where: Base-Base interactions energy: -56.443 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.486 local terms energy: -64.058143 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -394.962423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.962423 (E_RNA) where: Base-Base interactions energy: -272.207 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.159 local terms energy: -122.595843 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -380.840153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840153 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.266 local terms energy: -109.526030 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -13.753 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: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -371.422842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422842 (E_RNA) where: Base-Base interactions energy: -249.461 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.012 local terms energy: -121.949818 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -361.041344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.041344 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -109.009 Base-Backbone interact. energy: 0.201 local terms energy: -115.364456 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -358.817900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.817900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.817900 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -112.131 Base-Backbone interact. energy: 1.943 local terms energy: -114.590546 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -315.706145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.706145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.706145 (E_RNA) where: Base-Base interactions energy: -207.010 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.588 local terms energy: -108.107399 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.966 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -306.386130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.386130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.386130 (E_RNA) where: Base-Base interactions energy: -197.120 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.612 local terms energy: -108.654708 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -232.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.871823 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.642 local terms energy: -89.911313 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -175.040930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.040930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.040930 (E_RNA) where: Base-Base interactions energy: -92.093 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.288 local terms energy: -82.659694 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -5.707 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -96.977578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.977578 (E_RNA) where: Base-Base interactions energy: -34.958 where: short stacking energy: -28.920 Base-Backbone interact. energy: -2.079 local terms energy: -59.940441 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: 7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -395.062280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.062280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.062280 (E_RNA) where: Base-Base interactions energy: -269.863 where: short stacking energy: -121.481 Base-Backbone interact. energy: -0.362 local terms energy: -124.836573 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -381.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.177404 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -119.911 Base-Backbone interact. energy: -1.372 local terms energy: -115.241944 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -370.348999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.348999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.348999 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.090 local terms energy: -124.989742 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -35.301 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: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -366.983871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.983871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.983871 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -112.768 Base-Backbone interact. energy: -0.491 local terms energy: -116.943667 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -21.898 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: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -367.202425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.202425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.202425 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -112.413 Base-Backbone interact. energy: -0.132 local terms energy: -109.497194 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -317.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.677754 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.239 local terms energy: -92.820156 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -302.150559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.150559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.150559 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.079 local terms energy: -101.570119 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -242.393069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.393069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.393069 (E_RNA) where: Base-Base interactions energy: -157.551 where: short stacking energy: -78.787 Base-Backbone interact. energy: -0.831 local terms energy: -84.010752 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -152.282548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.282548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.282548 (E_RNA) where: Base-Base interactions energy: -83.982 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.518 local terms energy: -67.781682 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -7.612 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: 247 Temperature: 1.350000 Total energy: -100.203427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.203427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.203427 (E_RNA) where: Base-Base interactions energy: -31.131 where: short stacking energy: -24.903 Base-Backbone interact. energy: -1.274 local terms energy: -67.798034 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 2.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -381.850468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850468 (E_RNA) where: Base-Base interactions energy: -254.378 where: short stacking energy: -111.334 Base-Backbone interact. energy: -0.005 local terms energy: -127.467687 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -378.555269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.555269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555269 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.362 local terms energy: -122.958393 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -36.646 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -385.869604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.869604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.869604 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.016 local terms energy: -123.728269 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -40.279 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -369.837718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.837718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.837718 (E_RNA) where: Base-Base interactions energy: -250.320 where: short stacking energy: -110.798 Base-Backbone interact. energy: -0.731 local terms energy: -118.786304 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -370.750190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.750190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.750190 (E_RNA) where: Base-Base interactions energy: -259.712 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.018 local terms energy: -111.019908 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -13.613 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: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -309.624424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.624424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.624424 (E_RNA) where: Base-Base interactions energy: -214.590 where: short stacking energy: -93.327 Base-Backbone interact. energy: -0.179 local terms energy: -94.854816 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -245.806187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.806187 (E_RNA) where: Base-Base interactions energy: -154.451 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.954 local terms energy: -90.401395 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -13.774 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: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -295.753962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.753962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.753962 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -79.706 Base-Backbone interact. energy: -1.066 local terms energy: -102.252900 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -25.868 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: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -117.017652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.017652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.017652 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -37.722 Base-Backbone interact. energy: -1.326 local terms energy: -63.079172 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -106.431370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.431370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.431370 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -29.879 Base-Backbone interact. energy: 1.414 local terms energy: -67.471397 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 1.465 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: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -385.308425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.308425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.308425 (E_RNA) where: Base-Base interactions energy: -255.136 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.392 local terms energy: -129.780420 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.672 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: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -379.272063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.272063 (E_RNA) where: Base-Base interactions energy: -262.606 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.055 local terms energy: -116.611301 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -380.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.258540 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.012 local terms energy: -125.707470 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.152 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: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -380.818070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.818070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.818070 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.006 local terms energy: -117.889418 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -318.197519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.197519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.197519 (E_RNA) where: Base-Base interactions energy: -205.945 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.265 local terms energy: -111.987104 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -305.842683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.842683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.842683 (E_RNA) where: Base-Base interactions energy: -205.145 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.421 local terms energy: -100.276156 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -22.981 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -230.288647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.288647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.288647 (E_RNA) where: Base-Base interactions energy: -146.106 where: short stacking energy: -67.671 Base-Backbone interact. energy: -0.438 local terms energy: -83.744199 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -14.792 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -293.814747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.814747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.814747 (E_RNA) where: Base-Base interactions energy: -178.751 where: short stacking energy: -78.743 Base-Backbone interact. energy: -0.006 local terms energy: -115.058408 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -25.007 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: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -114.796545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.796545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.796545 (E_RNA) where: Base-Base interactions energy: -51.524 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.186 local terms energy: -63.086975 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -111.460480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.460480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.460480 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -34.282 Base-Backbone interact. energy: -0.327 local terms energy: -68.175887 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -397.591118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.591118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.591118 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -125.239 Base-Backbone interact. energy: -0.003 local terms energy: -131.357067 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -18.744 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: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -381.302543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.302543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.302543 (E_RNA) where: Base-Base interactions energy: -254.418 where: short stacking energy: -109.391 Base-Backbone interact. energy: -0.497 local terms energy: -126.388279 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -372.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.316160 (E_RNA) where: Base-Base interactions energy: -249.074 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.081 local terms energy: -123.161282 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -15.236 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -363.888609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.888609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.888609 (E_RNA) where: Base-Base interactions energy: -249.982 where: short stacking energy: -113.993 Base-Backbone interact. energy: -0.098 local terms energy: -113.808293 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -313.205877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.205877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.205877 (E_RNA) where: Base-Base interactions energy: -209.566 where: short stacking energy: -78.887 Base-Backbone interact. energy: -0.576 local terms energy: -103.063913 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -305.218696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218696 (E_RNA) where: Base-Base interactions energy: -201.810 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.257 local terms energy: -103.151520 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -303.790352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.790352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.790352 (E_RNA) where: Base-Base interactions energy: -192.723 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.022 local terms energy: -111.045581 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -31.482 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: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -261.307851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.307851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.307851 (E_RNA) where: Base-Base interactions energy: -173.660 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.222 local terms energy: -87.425116 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -25.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -128.071207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071207 (E_RNA) where: Base-Base interactions energy: -60.760 where: short stacking energy: -37.051 Base-Backbone interact. energy: -0.306 local terms energy: -67.004967 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -106.861648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.861648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.861648 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.624 local terms energy: -71.488048 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -387.846141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.846141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.846141 (E_RNA) where: Base-Base interactions energy: -265.698 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.072 local terms energy: -122.075974 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -17.572 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: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -381.633438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.633438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.633438 (E_RNA) where: Base-Base interactions energy: -261.563 where: short stacking energy: -118.212 Base-Backbone interact. energy: 0.028 local terms energy: -120.097711 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -370.286529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.286529 (E_RNA) where: Base-Base interactions energy: -249.400 where: short stacking energy: -109.079 Base-Backbone interact. energy: -0.064 local terms energy: -120.822281 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -18.091 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -368.675434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.675434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675434 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.276 local terms energy: -124.498980 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -22.874 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -352.034996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.034996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.034996 (E_RNA) where: Base-Base interactions energy: -237.189 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.402 local terms energy: -114.443732 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -320.873470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.873470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873470 (E_RNA) where: Base-Base interactions energy: -207.296 where: short stacking energy: -91.882 Base-Backbone interact. energy: -0.239 local terms energy: -113.338746 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -302.526993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.526993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.526993 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.083 local terms energy: -97.823526 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -275.825737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.825737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.825737 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -69.519 Base-Backbone interact. energy: -0.329 local terms energy: -89.931834 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -122.877930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.877930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.877930 (E_RNA) where: Base-Base interactions energy: -50.149 where: short stacking energy: -44.379 Base-Backbone interact. energy: -0.267 local terms energy: -72.461968 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -115.738292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.738292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.738292 (E_RNA) where: Base-Base interactions energy: -44.828 where: short stacking energy: -44.828 Base-Backbone interact. energy: -0.271 local terms energy: -70.639427 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -8.992 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: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -399.716516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.716516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.716516 (E_RNA) where: Base-Base interactions energy: -270.151 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.042 local terms energy: -129.523790 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -39.190 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: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -372.730937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.730937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.730937 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.047 local terms energy: -124.196523 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -378.915260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.915260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.915260 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -109.467 Base-Backbone interact. energy: -0.746 local terms energy: -121.833149 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.580 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: 252 Temperature: 1.050000 Total energy: -365.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.431750 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -116.122 Base-Backbone interact. energy: -0.400 local terms energy: -116.538396 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -13.636 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: 252 Temperature: 1.100000 Total energy: -311.714182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.714182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.714182 (E_RNA) where: Base-Base interactions energy: -208.874 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.242 local terms energy: -102.598317 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -329.757356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757356 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -90.172 Base-Backbone interact. energy: 1.258 local terms energy: -98.521713 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -11.421 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: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -312.766531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.766531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.766531 (E_RNA) where: Base-Base interactions energy: -204.833 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.152 local terms energy: -107.781137 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -23.770 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -251.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.499299 (E_RNA) where: Base-Base interactions energy: -163.622 where: short stacking energy: -68.224 Base-Backbone interact. energy: 0.397 local terms energy: -88.274374 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -114.993930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.993930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.993930 (E_RNA) where: Base-Base interactions energy: -43.906 where: short stacking energy: -37.413 Base-Backbone interact. energy: -1.123 local terms energy: -69.964398 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -126.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.183517 (E_RNA) where: Base-Base interactions energy: -53.399 where: short stacking energy: -44.243 Base-Backbone interact. energy: 1.118 local terms energy: -73.902813 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -2.592 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: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -392.034888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034888 (E_RNA) where: Base-Base interactions energy: -265.303 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.103 local terms energy: -126.628461 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -376.135973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.135973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.135973 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -114.826 Base-Backbone interact. energy: 0.969 local terms energy: -124.946750 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -374.126961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.126961 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.010 local terms energy: -111.170860 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -367.904622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.904622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.904622 (E_RNA) where: Base-Base interactions energy: -254.291 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.221 local terms energy: -113.392944 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.761 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -317.217911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.217911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.217911 (E_RNA) where: Base-Base interactions energy: -205.991 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.507 local terms energy: -110.720625 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -314.403218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.403218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.403218 (E_RNA) where: Base-Base interactions energy: -214.102 where: short stacking energy: -84.611 Base-Backbone interact. energy: 0.587 local terms energy: -100.888004 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -25.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -313.087137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.087137 (E_RNA) where: Base-Base interactions energy: -215.625 where: short stacking energy: -97.504 Base-Backbone interact. energy: -0.128 local terms energy: -97.334122 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -264.681384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.681384 (E_RNA) where: Base-Base interactions energy: -169.732 where: short stacking energy: -60.294 Base-Backbone interact. energy: 3.057 local terms energy: -98.006091 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -110.405678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.405678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.405678 (E_RNA) where: Base-Base interactions energy: -46.909 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.247 local terms energy: -63.249874 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -101.846966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846966 (E_RNA) where: Base-Base interactions energy: -40.570 where: short stacking energy: -26.812 Base-Backbone interact. energy: -1.085 local terms energy: -60.192534 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: 8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -389.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472132 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.002 local terms energy: -122.976594 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -15.594 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.387923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387923 (E_RNA) where: Base-Base interactions energy: -248.697 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.045 local terms energy: -135.645769 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.672 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: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -378.805717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.805717 (E_RNA) where: Base-Base interactions energy: -252.226 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.040 local terms energy: -126.539095 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -367.219727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.219727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219727 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.101 local terms energy: -118.235214 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -13.789 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: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -313.923023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.923023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.923023 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.116 local terms energy: -107.046234 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -306.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.133743 (E_RNA) where: Base-Base interactions energy: -203.538 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.397 local terms energy: -102.199334 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -303.106420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.106420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.106420 (E_RNA) where: Base-Base interactions energy: -202.686 where: short stacking energy: -92.298 Base-Backbone interact. energy: 2.970 local terms energy: -103.390902 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -23.584 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: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -222.150310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.150310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.150310 (E_RNA) where: Base-Base interactions energy: -146.196 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.260 local terms energy: -75.694609 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -131.254809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.254809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.254809 (E_RNA) where: Base-Base interactions energy: -52.933 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.898 local terms energy: -77.423657 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -102.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.515645 (E_RNA) where: Base-Base interactions energy: -31.193 where: short stacking energy: -30.939 Base-Backbone interact. energy: -0.340 local terms energy: -70.983386 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.911 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -397.458016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.458016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.458016 (E_RNA) where: Base-Base interactions energy: -265.481 where: short stacking energy: -118.653 Base-Backbone interact. energy: -1.421 local terms energy: -130.555871 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -383.384613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.384613 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.635 local terms energy: -126.838592 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -364.563439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.563439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.563439 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -109.604 Base-Backbone interact. energy: -0.303 local terms energy: -118.521094 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -381.007918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007918 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.024 local terms energy: -115.938495 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -357.689293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.689293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.689293 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.010 local terms energy: -107.033159 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -18.074 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: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -320.422400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.422400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.422400 (E_RNA) where: Base-Base interactions energy: -209.103 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.027 local terms energy: -111.292235 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -25.740 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: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -302.942809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.942809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.942809 (E_RNA) where: Base-Base interactions energy: -204.278 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.441 local terms energy: -98.223310 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -26.436 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -216.074851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.074851 (E_RNA) where: Base-Base interactions energy: -126.855 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.738 local terms energy: -88.482778 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -20.909 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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -123.856365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.856365 (E_RNA) where: Base-Base interactions energy: -54.899 where: short stacking energy: -42.634 Base-Backbone interact. energy: -0.438 local terms energy: -68.519307 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.581745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581745 (E_RNA) where: Base-Base interactions energy: -33.451 where: short stacking energy: -28.990 Base-Backbone interact. energy: 0.029 local terms energy: -74.159697 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -399.934718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.934718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.934718 (E_RNA) where: Base-Base interactions energy: -267.852 where: short stacking energy: -125.306 Base-Backbone interact. energy: -2.180 local terms energy: -129.903154 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -388.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.361032 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -121.144 Base-Backbone interact. energy: -0.002 local terms energy: -122.291859 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -32.597 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -376.261313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.261313 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.587 local terms energy: -115.904504 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -373.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.579035 (E_RNA) where: Base-Base interactions energy: -249.571 where: short stacking energy: -108.587 Base-Backbone interact. energy: -2.079 local terms energy: -121.928464 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -351.449539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.449539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.449539 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.039 local terms energy: -122.507843 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.096 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: 6, replica: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -319.437824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.437824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.437824 (E_RNA) where: Base-Base interactions energy: -216.062 where: short stacking energy: -95.476 Base-Backbone interact. energy: -0.171 local terms energy: -103.204840 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -12.600 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: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -315.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.515535 (E_RNA) where: Base-Base interactions energy: -214.072 where: short stacking energy: -91.384 Base-Backbone interact. energy: -0.085 local terms energy: -101.359025 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -28.685 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -228.376553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.376553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.376553 (E_RNA) where: Base-Base interactions energy: -135.898 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.285 local terms energy: -92.193438 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -115.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673144 (E_RNA) where: Base-Base interactions energy: -38.507 where: short stacking energy: -31.187 Base-Backbone interact. energy: 0.551 local terms energy: -77.717574 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.543504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.543504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.543504 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.720 local terms energy: -66.918160 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -0.582 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -393.942208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.942208 (E_RNA) where: Base-Base interactions energy: -259.943 where: short stacking energy: -116.066 Base-Backbone interact. energy: -1.814 local terms energy: -132.185065 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -39.375 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -376.884062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.884062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.884062 (E_RNA) where: Base-Base interactions energy: -246.696 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.127 local terms energy: -130.061279 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -376.858155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858155 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -116.774 Base-Backbone interact. energy: 1.437 local terms energy: -119.276362 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -375.989576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.989576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.989576 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -119.689 Base-Backbone interact. energy: 0.391 local terms energy: -121.534804 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.781 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -370.758654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.758654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.758654 (E_RNA) where: Base-Base interactions energy: -251.615 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.246 local terms energy: -118.897634 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -316.938683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.938683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.938683 (E_RNA) where: Base-Base interactions energy: -212.289 where: short stacking energy: -88.276 Base-Backbone interact. energy: 0.762 local terms energy: -105.411746 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -318.094151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.094151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.094151 (E_RNA) where: Base-Base interactions energy: -211.953 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.471 local terms energy: -105.670333 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -218.984721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.984721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.984721 (E_RNA) where: Base-Base interactions energy: -134.840 where: short stacking energy: -68.280 Base-Backbone interact. energy: -0.115 local terms energy: -84.029899 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -14.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -108.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.594088 (E_RNA) where: Base-Base interactions energy: -32.115 where: short stacking energy: -22.885 Base-Backbone interact. energy: -1.310 local terms energy: -75.169277 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -9.014 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -105.266031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266031 (E_RNA) where: Base-Base interactions energy: -41.312 where: short stacking energy: -35.966 Base-Backbone interact. energy: 0.865 local terms energy: -64.819442 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -390.919009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.919009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.919009 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.648 local terms energy: -124.884163 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -21.346 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: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -386.219554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.219554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.219554 (E_RNA) where: Base-Base interactions energy: -265.671 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.085 local terms energy: -120.463202 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -12.217 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: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -384.597390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597390 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.014 local terms energy: -126.999154 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -374.074855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.074855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074855 (E_RNA) where: Base-Base interactions energy: -254.300 where: short stacking energy: -106.274 Base-Backbone interact. energy: 0.237 local terms energy: -120.012144 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -317.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.283848 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -93.595 Base-Backbone interact. energy: -0.273 local terms energy: -107.085107 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -27.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -346.271458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.271458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.271458 (E_RNA) where: Base-Base interactions energy: -239.151 where: short stacking energy: -103.670 Base-Backbone interact. energy: -1.178 local terms energy: -105.941678 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -335.253970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.253970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.253970 (E_RNA) where: Base-Base interactions energy: -225.603 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.822 local terms energy: -108.829039 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -216.996096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.996096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996096 (E_RNA) where: Base-Base interactions energy: -130.942 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.754 local terms energy: -85.299845 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -9.314 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -107.797599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.797599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.797599 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.498 local terms energy: -67.445721 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: 2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -115.767061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.767061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.767061 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -39.601 Base-Backbone interact. energy: 0.149 local terms energy: -69.472893 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -0.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -387.785521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785521 (E_RNA) where: Base-Base interactions energy: -267.327 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.071 local terms energy: -120.387473 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -400.060091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.060091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.060091 (E_RNA) where: Base-Base interactions energy: -271.951 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.163 local terms energy: -127.946041 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -373.323608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.323608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.323608 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.676 local terms energy: -117.848767 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -358.813933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.813933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.813933 (E_RNA) where: Base-Base interactions energy: -236.578 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.002 local terms energy: -122.234426 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -19.378 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -314.060592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.060592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.060592 (E_RNA) where: Base-Base interactions energy: -200.794 where: short stacking energy: -87.541 Base-Backbone interact. energy: -0.233 local terms energy: -113.033911 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -343.927599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.927599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.927599 (E_RNA) where: Base-Base interactions energy: -239.357 where: short stacking energy: -105.438 Base-Backbone interact. energy: 0.593 local terms energy: -105.163907 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -29.793 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -290.927775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.927775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.927775 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.309 local terms energy: -95.836715 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -18.240 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -250.180459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.180459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.180459 (E_RNA) where: Base-Base interactions energy: -156.541 where: short stacking energy: -65.847 Base-Backbone interact. energy: -0.678 local terms energy: -92.960958 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -110.369532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.369532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.369532 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.272 local terms energy: -74.001343 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -106.794658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.794658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.794658 (E_RNA) where: Base-Base interactions energy: -32.257 where: short stacking energy: -30.602 Base-Backbone interact. energy: 0.030 local terms energy: -74.567630 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -387.045846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.045846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045846 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -123.138 Base-Backbone interact. energy: 0.146 local terms energy: -124.735980 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -378.171281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.171281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171281 (E_RNA) where: Base-Base interactions energy: -259.648 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.004 local terms energy: -118.519288 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -374.455876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.455876 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.146 local terms energy: -106.801565 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -374.857566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.857566 (E_RNA) where: Base-Base interactions energy: -249.942 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.324 local terms energy: -124.591700 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.454 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -339.147561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.147561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.147561 (E_RNA) where: Base-Base interactions energy: -226.799 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.116 local terms energy: -112.231979 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -17.601 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -300.232073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.232073 (E_RNA) where: Base-Base interactions energy: -203.618 where: short stacking energy: -92.336 Base-Backbone interact. energy: 0.267 local terms energy: -96.881101 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -303.242836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242836 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -83.381 Base-Backbone interact. energy: -0.842 local terms energy: -92.580322 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -236.906685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.906685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.906685 (E_RNA) where: Base-Base interactions energy: -158.325 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.804 local terms energy: -77.777920 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -19.317 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: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -119.492458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.492458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.492458 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -40.115 Base-Backbone interact. energy: -0.111 local terms energy: -73.112519 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -8.295 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: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -126.657600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.657600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.657600 (E_RNA) where: Base-Base interactions energy: -54.830 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.119 local terms energy: -71.709065 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: 0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -397.540547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.540547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.540547 (E_RNA) where: Base-Base interactions energy: -269.575 where: short stacking energy: -124.655 Base-Backbone interact. energy: -0.294 local terms energy: -127.671687 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -383.937962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.937962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.937962 (E_RNA) where: Base-Base interactions energy: -259.576 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.008 local terms energy: -124.354439 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -374.124729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.124729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.124729 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -115.216 Base-Backbone interact. energy: -0.093 local terms energy: -126.874203 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -370.963523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.963523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.963523 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.330 local terms energy: -118.750502 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -363.044831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.044831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044831 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -111.551 Base-Backbone interact. energy: 0.785 local terms energy: -118.114095 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -310.370788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.370788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.370788 (E_RNA) where: Base-Base interactions energy: -219.246 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.055 local terms energy: -91.069780 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -318.652428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.652428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.652428 (E_RNA) where: Base-Base interactions energy: -212.242 where: short stacking energy: -83.589 Base-Backbone interact. energy: -0.358 local terms energy: -106.052328 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -282.463106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.463106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.463106 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.859 local terms energy: -98.303533 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -135.317952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.317952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.317952 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -48.668 Base-Backbone interact. energy: -0.424 local terms energy: -82.734668 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -8.858 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: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -108.962470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.962470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.962470 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.134 local terms energy: -73.264194 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -391.345037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345037 (E_RNA) where: Base-Base interactions energy: -262.020 where: short stacking energy: -117.404 Base-Backbone interact. energy: -1.099 local terms energy: -128.225726 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -384.982354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.982354 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -115.550 Base-Backbone interact. energy: -0.002 local terms energy: -126.830130 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -381.402077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.402077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.402077 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.354 local terms energy: -124.789901 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -365.231642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.231642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.231642 (E_RNA) where: Base-Base interactions energy: -248.009 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.077 local terms energy: -117.146202 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.308 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: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -366.182029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.182029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.182029 (E_RNA) where: Base-Base interactions energy: -249.163 where: short stacking energy: -109.540 Base-Backbone interact. energy: -0.050 local terms energy: -116.969268 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.842 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -319.438621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.438621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.438621 (E_RNA) where: Base-Base interactions energy: -218.398 where: short stacking energy: -99.926 Base-Backbone interact. energy: -0.697 local terms energy: -100.343632 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -300.476334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.476334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.476334 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.442 local terms energy: -94.174070 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -246.946580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.946580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.946580 (E_RNA) where: Base-Base interactions energy: -164.792 where: short stacking energy: -67.788 Base-Backbone interact. energy: -0.117 local terms energy: -82.037724 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -11.451 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -106.932026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.932026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932026 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -29.551 Base-Backbone interact. energy: 0.088 local terms energy: -68.583957 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -114.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.342555 (E_RNA) where: Base-Base interactions energy: -37.938 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.302 local terms energy: -76.102731 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -394.815973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.815973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.815973 (E_RNA) where: Base-Base interactions energy: -262.118 where: short stacking energy: -118.972 Base-Backbone interact. energy: -0.001 local terms energy: -132.697108 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -391.480810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.480810 (E_RNA) where: Base-Base interactions energy: -267.537 where: short stacking energy: -127.053 Base-Backbone interact. energy: -0.003 local terms energy: -123.940109 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -379.761032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761032 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -125.141 Base-Backbone interact. energy: 0.154 local terms energy: -112.417314 where: bonds (distance) C4'-P energy: -13.641 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -367.411348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.411348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.411348 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.748 local terms energy: -111.912418 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.917 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -320.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.258967 (E_RNA) where: Base-Base interactions energy: -215.319 where: short stacking energy: -90.582 Base-Backbone interact. energy: -0.230 local terms energy: -104.709742 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -330.875545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.875545 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -86.482 Base-Backbone interact. energy: -0.532 local terms energy: -113.195881 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -30.735 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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -294.181300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.181300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.181300 (E_RNA) where: Base-Base interactions energy: -186.009 where: short stacking energy: -88.447 Base-Backbone interact. energy: 0.123 local terms energy: -108.295037 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -28.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -224.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.588248 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.263 local terms energy: -81.524748 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -12.561 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -113.035687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.035687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.035687 (E_RNA) where: Base-Base interactions energy: -38.805 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.389 local terms energy: -73.841587 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.560 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: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -116.230007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.230007 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -29.225 Base-Backbone interact. energy: -1.883 local terms energy: -68.882137 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -403.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.326534 (E_RNA) where: Base-Base interactions energy: -268.337 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.044 local terms energy: -134.946134 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -382.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395799 (E_RNA) where: Base-Base interactions energy: -254.031 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.289 local terms energy: -128.075866 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -380.575731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.575731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.575731 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -115.882 Base-Backbone interact. energy: -0.360 local terms energy: -115.394181 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -356.529084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.529084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.529084 (E_RNA) where: Base-Base interactions energy: -248.397 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.747 local terms energy: -108.879310 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -31.062 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: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -334.706303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.706303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.706303 (E_RNA) where: Base-Base interactions energy: -231.140 where: short stacking energy: -97.745 Base-Backbone interact. energy: -0.684 local terms energy: -102.882544 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -348.485779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.485779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.485779 (E_RNA) where: Base-Base interactions energy: -234.823 where: short stacking energy: -104.723 Base-Backbone interact. energy: -0.053 local terms energy: -113.609775 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -293.957716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.957716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.957716 (E_RNA) where: Base-Base interactions energy: -187.994 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.091 local terms energy: -105.872979 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -26.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -184.651682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.651682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.651682 (E_RNA) where: Base-Base interactions energy: -97.990 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.183 local terms energy: -86.479202 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -7.276 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: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -119.817296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.817296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817296 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -36.203 Base-Backbone interact. energy: 0.399 local terms energy: -66.400877 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -106.418274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.418274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418274 (E_RNA) where: Base-Base interactions energy: -34.603 where: short stacking energy: -34.062 Base-Backbone interact. energy: -0.170 local terms energy: -71.644758 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -396.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186559 (E_RNA) where: Base-Base interactions energy: -268.629 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.003 local terms energy: -127.554336 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -395.558236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.558236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.558236 (E_RNA) where: Base-Base interactions energy: -268.698 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.523 local terms energy: -126.336359 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -378.948306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.948306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.948306 (E_RNA) where: Base-Base interactions energy: -260.688 where: short stacking energy: -116.752 Base-Backbone interact. energy: -0.039 local terms energy: -118.220954 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -363.176448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.176448 (E_RNA) where: Base-Base interactions energy: -245.245 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.124 local terms energy: -117.806968 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -335.228119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.228119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.228119 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.159 local terms energy: -108.502178 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -29.533 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: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -342.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.385582 (E_RNA) where: Base-Base interactions energy: -231.142 where: short stacking energy: -101.992 Base-Backbone interact. energy: -0.162 local terms energy: -111.081773 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -289.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.901775 (E_RNA) where: Base-Base interactions energy: -181.956 where: short stacking energy: -78.254 Base-Backbone interact. energy: -0.038 local terms energy: -107.907685 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -241.531165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.531165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.531165 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.212 local terms energy: -91.772919 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -119.634520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.634520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.634520 (E_RNA) where: Base-Base interactions energy: -55.305 where: short stacking energy: -32.903 Base-Backbone interact. energy: -0.481 local terms energy: -63.848221 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.250 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: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -124.123787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.123787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.123787 (E_RNA) where: Base-Base interactions energy: -56.904 where: short stacking energy: -25.131 Base-Backbone interact. energy: 2.100 local terms energy: -69.320155 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -7.071 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: 266 Temperature: 0.900000 Total energy: -395.187684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.187684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.187684 (E_RNA) where: Base-Base interactions energy: -266.394 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.174 local terms energy: -128.619658 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -393.021303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.021303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.021303 (E_RNA) where: Base-Base interactions energy: -269.034 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.002 local terms energy: -123.985804 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.588 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -376.742074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.742074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.742074 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -106.130 Base-Backbone interact. energy: 0.113 local terms energy: -126.431941 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -362.084327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.084327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.084327 (E_RNA) where: Base-Base interactions energy: -244.203 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.020 local terms energy: -117.860945 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -327.570267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.570267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.570267 (E_RNA) where: Base-Base interactions energy: -222.135 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.311 local terms energy: -105.124371 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -321.965343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.965343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.965343 (E_RNA) where: Base-Base interactions energy: -224.389 where: short stacking energy: -93.992 Base-Backbone interact. energy: -0.197 local terms energy: -97.379203 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -28.264 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: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -349.599740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.599740 (E_RNA) where: Base-Base interactions energy: -241.930 where: short stacking energy: -107.231 Base-Backbone interact. energy: -0.070 local terms energy: -107.599620 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -31.081 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: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -232.362546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.362546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362546 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.798 local terms energy: -88.663812 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -106.500795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.500795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.500795 (E_RNA) where: Base-Base interactions energy: -38.538 where: short stacking energy: -34.569 Base-Backbone interact. energy: 0.068 local terms energy: -68.030594 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -121.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.615406 (E_RNA) where: Base-Base interactions energy: -44.315 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.490 local terms energy: -76.810750 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -381.933105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.933105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.933105 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -128.119 Base-Backbone interact. energy: -0.652 local terms energy: -110.781525 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -392.266638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.266638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.266638 (E_RNA) where: Base-Base interactions energy: -274.345 where: short stacking energy: -123.757 Base-Backbone interact. energy: -0.003 local terms energy: -117.918489 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -374.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.770880 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.458 local terms energy: -112.729610 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -374.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.107355 (E_RNA) where: Base-Base interactions energy: -251.202 where: short stacking energy: -96.265 Base-Backbone interact. energy: 1.314 local terms energy: -124.220197 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.057 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -363.899036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.899036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.899036 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -106.489 Base-Backbone interact. energy: -0.012 local terms energy: -121.259165 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -357.856816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.856816 (E_RNA) where: Base-Base interactions energy: -244.768 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.283 local terms energy: -112.806432 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -320.534244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.534244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.534244 (E_RNA) where: Base-Base interactions energy: -215.617 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.121 local terms energy: -104.796203 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -220.733400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.733400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.733400 (E_RNA) where: Base-Base interactions energy: -129.053 where: short stacking energy: -66.785 Base-Backbone interact. energy: -0.239 local terms energy: -91.441449 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -12.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -107.161188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.161188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.161188 (E_RNA) where: Base-Base interactions energy: -43.149 where: short stacking energy: -35.568 Base-Backbone interact. energy: -0.255 local terms energy: -63.757183 where: bonds (distance) C4'-P energy: -7.378 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -12.532 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -116.790106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.790106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.790106 (E_RNA) where: Base-Base interactions energy: -48.923 where: short stacking energy: -43.764 Base-Backbone interact. energy: 0.143 local terms energy: -68.009693 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -6.652 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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -390.362245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.362245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.362245 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.727 local terms energy: -120.568747 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -390.239492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.239492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.239492 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -119.223 Base-Backbone interact. energy: -0.123 local terms energy: -130.178465 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -383.826008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826008 (E_RNA) where: Base-Base interactions energy: -267.460 where: short stacking energy: -115.782 Base-Backbone interact. energy: -0.286 local terms energy: -116.080077 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -373.451249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451249 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -106.963 Base-Backbone interact. energy: -0.083 local terms energy: -118.678494 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.834 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -353.039881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.039881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.039881 (E_RNA) where: Base-Base interactions energy: -236.845 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.325 local terms energy: -115.870229 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -353.543670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.543670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.543670 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -105.779 Base-Backbone interact. energy: -0.299 local terms energy: -115.059024 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -18.338 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -310.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.143326 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -84.872 Base-Backbone interact. energy: -0.187 local terms energy: -94.563438 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -8.180 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: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -215.408086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.408086 (E_RNA) where: Base-Base interactions energy: -127.156 where: short stacking energy: -58.792 Base-Backbone interact. energy: 1.701 local terms energy: -89.953244 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -112.227820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.227820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.227820 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -40.303 Base-Backbone interact. energy: -0.711 local terms energy: -66.457980 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -8.754 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -104.917846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.917846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.917846 (E_RNA) where: Base-Base interactions energy: -44.020 where: short stacking energy: -37.284 Base-Backbone interact. energy: 4.254 local terms energy: -65.151973 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -378.877399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.877399 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.017 local terms energy: -126.581620 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -379.888852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.888852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.888852 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.023 local terms energy: -124.553708 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -382.041455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041455 (E_RNA) where: Base-Base interactions energy: -266.288 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.010 local terms energy: -115.743508 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -372.606072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.606072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.606072 (E_RNA) where: Base-Base interactions energy: -254.798 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.280 local terms energy: -117.527534 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -355.185685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.185685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.185685 (E_RNA) where: Base-Base interactions energy: -243.397 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.692 local terms energy: -111.097241 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -332.283706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.283706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.283706 (E_RNA) where: Base-Base interactions energy: -228.218 where: short stacking energy: -115.587 Base-Backbone interact. energy: -1.110 local terms energy: -102.955881 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -17.744 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: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -316.468290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.468290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.468290 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.383 local terms energy: -105.045530 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -219.697125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.697125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.697125 (E_RNA) where: Base-Base interactions energy: -138.463 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.302 local terms energy: -80.932530 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -8.715 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -112.812510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.812510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.812510 (E_RNA) where: Base-Base interactions energy: -43.981 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.049 local terms energy: -68.782928 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -105.954130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.954130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.954130 (E_RNA) where: Base-Base interactions energy: -40.910 where: short stacking energy: -22.107 Base-Backbone interact. energy: -1.246 local terms energy: -63.797588 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -8.437 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: 270 Temperature: 0.900000 Total energy: -395.515645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.515645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.515645 (E_RNA) where: Base-Base interactions energy: -262.538 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.006 local terms energy: -132.971682 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -395.071985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.071985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.071985 (E_RNA) where: Base-Base interactions energy: -269.311 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.424 local terms energy: -125.337313 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -377.300482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.300482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.300482 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -110.776 Base-Backbone interact. energy: -1.555 local terms energy: -120.839567 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -36.524 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: 270 Temperature: 1.050000 Total energy: -383.716090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716090 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.440 local terms energy: -126.371994 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -30.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -362.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.498785 (E_RNA) where: Base-Base interactions energy: -252.505 where: short stacking energy: -105.277 Base-Backbone interact. energy: 1.006 local terms energy: -110.999360 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -319.404956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.404956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.404956 (E_RNA) where: Base-Base interactions energy: -218.716 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.709 local terms energy: -99.979765 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -307.342919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.342919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.342919 (E_RNA) where: Base-Base interactions energy: -206.116 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.770 local terms energy: -100.457652 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -24.814 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: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -223.750598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.750598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.750598 (E_RNA) where: Base-Base interactions energy: -148.973 where: short stacking energy: -63.403 Base-Backbone interact. energy: 2.368 local terms energy: -77.145676 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -7.537 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: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -122.007779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.007779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.007779 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -42.804 Base-Backbone interact. energy: -0.203 local terms energy: -78.154457 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -138.744084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.744084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.744084 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -41.694 Base-Backbone interact. energy: -0.249 local terms energy: -76.166705 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -399.908545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908545 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -113.775 Base-Backbone interact. energy: -1.075 local terms energy: -130.652143 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.876499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.876499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.876499 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.413 local terms energy: -121.767959 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -35.469 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -371.856085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.856085 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.012 local terms energy: -122.001194 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -14.286 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: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -371.018812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.018812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.018812 (E_RNA) where: Base-Base interactions energy: -255.937 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.099 local terms energy: -114.983657 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -34.116 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: 271 Temperature: 1.100000 Total energy: -358.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.890999 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -107.127 Base-Backbone interact. energy: -0.042 local terms energy: -118.411366 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -320.207573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.207573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.207573 (E_RNA) where: Base-Base interactions energy: -201.874 where: short stacking energy: -99.090 Base-Backbone interact. energy: -0.416 local terms energy: -117.917746 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.805 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -286.798399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798399 (E_RNA) where: Base-Base interactions energy: -189.002 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.295 local terms energy: -97.501934 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -19.371 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: 271 Temperature: 1.250000 Total energy: -236.023273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.023273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.023273 (E_RNA) where: Base-Base interactions energy: -159.576 where: short stacking energy: -59.468 Base-Backbone interact. energy: 1.003 local terms energy: -77.450147 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -11.849 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -109.595790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.595790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.595790 (E_RNA) where: Base-Base interactions energy: -38.896 where: short stacking energy: -34.945 Base-Backbone interact. energy: -0.397 local terms energy: -70.302168 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: 0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -110.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544850 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.301 local terms energy: -64.284842 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -395.279275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.279275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.279275 (E_RNA) where: Base-Base interactions energy: -266.838 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.004 local terms energy: -128.437382 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -390.471438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.471438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.471438 (E_RNA) where: Base-Base interactions energy: -267.874 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.703 local terms energy: -121.894490 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -388.438362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.438362 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.728 local terms energy: -124.257053 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -374.856927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.856927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.856927 (E_RNA) where: Base-Base interactions energy: -264.535 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.002 local terms energy: -110.319888 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -15.366 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: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -363.817902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.817902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.817902 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -109.914 Base-Backbone interact. energy: -1.072 local terms energy: -116.602407 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -340.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.628701 (E_RNA) where: Base-Base interactions energy: -231.963 where: short stacking energy: -99.349 Base-Backbone interact. energy: -0.034 local terms energy: -108.630843 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -251.041304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.041304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.041304 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.045 local terms energy: -98.340400 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -19.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -218.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.624414 (E_RNA) where: Base-Base interactions energy: -136.371 where: short stacking energy: -56.993 Base-Backbone interact. energy: -1.151 local terms energy: -81.102413 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -124.967941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.967941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.967941 (E_RNA) where: Base-Base interactions energy: -54.734 where: short stacking energy: -43.255 Base-Backbone interact. energy: -0.054 local terms energy: -70.179723 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -4.170 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -114.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.184566 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -28.511 Base-Backbone interact. energy: 0.278 local terms energy: -76.067140 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -1.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -398.574624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.574624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.574624 (E_RNA) where: Base-Base interactions energy: -273.553 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.002 local terms energy: -125.019656 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -373.976151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.976151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.976151 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.330 local terms energy: -124.496400 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -19.772 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -380.053264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.053264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.053264 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.822 local terms energy: -123.179878 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.184 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -373.343329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.343329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.343329 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.600 local terms energy: -121.387613 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.733 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -372.970184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.970184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.970184 (E_RNA) where: Base-Base interactions energy: -259.669 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.004 local terms energy: -113.296222 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -355.453497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453497 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -115.488 Base-Backbone interact. energy: -1.493 local terms energy: -110.601750 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -287.868791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.868791 (E_RNA) where: Base-Base interactions energy: -182.702 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.335 local terms energy: -104.831250 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -23.918 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: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -204.875712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875712 (E_RNA) where: Base-Base interactions energy: -126.435 where: short stacking energy: -58.374 Base-Backbone interact. energy: -0.172 local terms energy: -78.269344 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -116.838307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.838307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.838307 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -36.056 Base-Backbone interact. energy: -0.227 local terms energy: -76.723177 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -114.297207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.297207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.297207 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.807 local terms energy: -66.911819 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -403.532702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.532702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.532702 (E_RNA) where: Base-Base interactions energy: -279.213 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.029 local terms energy: -124.290115 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -374.480783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.480783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.480783 (E_RNA) where: Base-Base interactions energy: -252.792 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.710 local terms energy: -120.978379 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -381.482653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.482653 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.718 local terms energy: -114.506323 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -376.792100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.792100 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.717 local terms energy: -113.867098 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -369.311021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.311021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311021 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.003 local terms energy: -127.688113 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -361.208892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.208892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.208892 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -108.830 Base-Backbone interact. energy: -1.286 local terms energy: -119.095238 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.636 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -296.753044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.753044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753044 (E_RNA) where: Base-Base interactions energy: -192.817 where: short stacking energy: -77.073 Base-Backbone interact. energy: 0.180 local terms energy: -104.116471 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -171.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.533122 (E_RNA) where: Base-Base interactions energy: -93.847 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.309 local terms energy: -77.377192 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -3.708 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: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -117.864550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.864550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.864550 (E_RNA) where: Base-Base interactions energy: -41.324 where: short stacking energy: -34.845 Base-Backbone interact. energy: 0.256 local terms energy: -76.797051 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -113.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.666894 (E_RNA) where: Base-Base interactions energy: -45.323 where: short stacking energy: -25.832 Base-Backbone interact. energy: -1.805 local terms energy: -66.538512 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -391.173686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.173686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173686 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -125.041 Base-Backbone interact. energy: -0.164 local terms energy: -117.484599 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.218 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -380.329723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329723 (E_RNA) where: Base-Base interactions energy: -264.822 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.533 local terms energy: -114.974319 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -370.708558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.708558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.708558 (E_RNA) where: Base-Base interactions energy: -248.050 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.044 local terms energy: -122.614087 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -16.531 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -363.864125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.864125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.864125 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.185 local terms energy: -112.674234 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.567 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: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -354.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.198126 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.511 local terms energy: -109.260300 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -28.451 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: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -296.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.371197 (E_RNA) where: Base-Base interactions energy: -205.193 where: short stacking energy: -82.002 Base-Backbone interact. energy: -0.249 local terms energy: -90.929159 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -357.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.577570 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.008 local terms energy: -116.478714 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -217.757812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.757812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.757812 (E_RNA) where: Base-Base interactions energy: -134.373 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.210 local terms energy: -83.175313 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -115.839773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.839773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.839773 (E_RNA) where: Base-Base interactions energy: -55.324 where: short stacking energy: -42.437 Base-Backbone interact. energy: -0.157 local terms energy: -60.358457 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -109.417278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.417278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.417278 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -36.357 Base-Backbone interact. energy: -0.265 local terms energy: -69.210880 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -397.257805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.257805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.257805 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -121.234 Base-Backbone interact. energy: -0.370 local terms energy: -130.317270 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -382.338100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.338100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.338100 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -118.156 Base-Backbone interact. energy: -0.920 local terms energy: -128.055923 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -378.250529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250529 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.654 local terms energy: -124.578487 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.091 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -370.922342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.922342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.922342 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -112.973 Base-Backbone interact. energy: -0.258 local terms energy: -116.870337 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.652 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -362.229150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.229150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.229150 (E_RNA) where: Base-Base interactions energy: -247.519 where: short stacking energy: -105.849 Base-Backbone interact. energy: 0.397 local terms energy: -115.106829 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.349 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -317.196247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.196247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196247 (E_RNA) where: Base-Base interactions energy: -217.594 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.077 local terms energy: -99.525459 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -26.441 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -355.939329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.939329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.939329 (E_RNA) where: Base-Base interactions energy: -240.225 where: short stacking energy: -114.890 Base-Backbone interact. energy: -0.308 local terms energy: -115.406011 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -16.068 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -220.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628465 (E_RNA) where: Base-Base interactions energy: -140.576 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.275 local terms energy: -79.777685 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -125.447026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.447026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.447026 (E_RNA) where: Base-Base interactions energy: -45.228 where: short stacking energy: -35.406 Base-Backbone interact. energy: -0.321 local terms energy: -79.897406 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -2.136 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.925348 (E_RNA) where: Base-Base interactions energy: -23.029 where: short stacking energy: -22.420 Base-Backbone interact. energy: -1.286 local terms energy: -74.610735 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -407.341578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.341578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.341578 (E_RNA) where: Base-Base interactions energy: -275.350 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.077 local terms energy: -131.914344 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -39.035 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -385.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.539245 (E_RNA) where: Base-Base interactions energy: -260.500 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.925 local terms energy: -124.114886 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -38.476 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: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -375.374576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374576 (E_RNA) where: Base-Base interactions energy: -257.815 where: short stacking energy: -116.607 Base-Backbone interact. energy: -1.209 local terms energy: -116.350284 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -13.389 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: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -364.949763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.949763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.949763 (E_RNA) where: Base-Base interactions energy: -249.663 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.019 local terms energy: -115.268188 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -31.141 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -367.369289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.369289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.369289 (E_RNA) where: Base-Base interactions energy: -251.669 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.241 local terms energy: -115.458866 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -354.154764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.154764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.154764 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -109.253 Base-Backbone interact. energy: -1.295 local terms energy: -102.796708 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -18.225 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: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -299.136969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.136969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.136969 (E_RNA) where: Base-Base interactions energy: -199.912 where: short stacking energy: -82.577 Base-Backbone interact. energy: -0.116 local terms energy: -99.109628 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -24.909 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -242.522479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.522479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.522479 (E_RNA) where: Base-Base interactions energy: -157.083 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.023 local terms energy: -85.416128 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -117.618171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.618171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.618171 (E_RNA) where: Base-Base interactions energy: -43.656 where: short stacking energy: -40.727 Base-Backbone interact. energy: 0.186 local terms energy: -74.147891 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -2.439 tors. eta vs tors. theta energy: -10.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -115.028126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.028126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.028126 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -43.368 Base-Backbone interact. energy: -0.286 local terms energy: -68.994238 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -6.643 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: 278 Temperature: 0.900000 Total energy: -398.634194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.634194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.634194 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.855 local terms energy: -130.468602 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -390.390668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.390668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.390668 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.067 local terms energy: -130.202151 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -38.089 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: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -369.321912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321912 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -109.933 Base-Backbone interact. energy: -0.018 local terms energy: -118.676118 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -368.541374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.541374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.541374 (E_RNA) where: Base-Base interactions energy: -249.041 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.006 local terms energy: -119.493963 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -32.856 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: 278 Temperature: 1.100000 Total energy: -358.216977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.216977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.216977 (E_RNA) where: Base-Base interactions energy: -248.961 where: short stacking energy: -105.951 Base-Backbone interact. energy: -0.055 local terms energy: -109.201556 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -363.634555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.634555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.634555 (E_RNA) where: Base-Base interactions energy: -247.137 where: short stacking energy: -110.108 Base-Backbone interact. energy: -0.002 local terms energy: -116.495196 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -12.736 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -289.038519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.038519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.038519 (E_RNA) where: Base-Base interactions energy: -196.998 where: short stacking energy: -78.711 Base-Backbone interact. energy: -0.052 local terms energy: -91.988135 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -234.451364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.451364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451364 (E_RNA) where: Base-Base interactions energy: -140.791 where: short stacking energy: -68.091 Base-Backbone interact. energy: -1.164 local terms energy: -92.495825 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -113.359227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.359227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.359227 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -24.268 Base-Backbone interact. energy: -0.289 local terms energy: -72.796513 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -109.731586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.731586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.731586 (E_RNA) where: Base-Base interactions energy: -52.609 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.335 local terms energy: -56.787435 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -9.035 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -395.840526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.840526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840526 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -128.832 Base-Backbone interact. energy: -0.337 local terms energy: -122.429220 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -379.097111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.097111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.097111 (E_RNA) where: Base-Base interactions energy: -256.786 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.038 local terms energy: -122.273634 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -370.773215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.773215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.773215 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -116.374 Base-Backbone interact. energy: -1.207 local terms energy: -119.860194 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -16.329 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -379.372672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.372672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372672 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.634 local terms energy: -114.164218 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -361.967866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.967866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.967866 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.028 local terms energy: -117.958866 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -15.945 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -324.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.783992 (E_RNA) where: Base-Base interactions energy: -216.021 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.360 local terms energy: -108.402818 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -324.982320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.982320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.982320 (E_RNA) where: Base-Base interactions energy: -225.803 where: short stacking energy: -99.885 Base-Backbone interact. energy: -0.016 local terms energy: -99.164127 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -228.903233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.903233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.903233 (E_RNA) where: Base-Base interactions energy: -139.873 where: short stacking energy: -57.920 Base-Backbone interact. energy: -0.752 local terms energy: -88.277509 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -107.553951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.553951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.553951 (E_RNA) where: Base-Base interactions energy: -39.772 where: short stacking energy: -39.451 Base-Backbone interact. energy: -0.134 local terms energy: -67.648856 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -121.749954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749954 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -40.212 Base-Backbone interact. energy: -0.208 local terms energy: -78.955787 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -396.778635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.778635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.778635 (E_RNA) where: Base-Base interactions energy: -271.244 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.320 local terms energy: -125.214940 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -394.816547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.816547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.816547 (E_RNA) where: Base-Base interactions energy: -268.279 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.846 local terms energy: -125.691352 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -376.903327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.903327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903327 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -116.642 Base-Backbone interact. energy: 0.951 local terms energy: -126.372643 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -380.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.013325 (E_RNA) where: Base-Base interactions energy: -259.473 where: short stacking energy: -120.704 Base-Backbone interact. energy: -0.219 local terms energy: -120.320508 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -374.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.334735 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.000 local terms energy: -111.327869 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -18.003 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: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -348.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.596293 (E_RNA) where: Base-Base interactions energy: -237.074 where: short stacking energy: -98.586 Base-Backbone interact. energy: -1.345 local terms energy: -110.177255 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -305.112373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112373 (E_RNA) where: Base-Base interactions energy: -199.161 where: short stacking energy: -81.551 Base-Backbone interact. energy: -1.308 local terms energy: -104.643642 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -226.706967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.706967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.706967 (E_RNA) where: Base-Base interactions energy: -144.636 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.466 local terms energy: -81.605807 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -117.319552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.319552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.319552 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -42.050 Base-Backbone interact. energy: 0.124 local terms energy: -62.744810 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -0.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -101.236160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.236160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.236160 (E_RNA) where: Base-Base interactions energy: -39.531 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.649 local terms energy: -61.055839 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -396.284982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.284982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.284982 (E_RNA) where: Base-Base interactions energy: -274.683 where: short stacking energy: -125.834 Base-Backbone interact. energy: -0.002 local terms energy: -121.600098 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -379.458929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.458929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.458929 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.431 local terms energy: -117.734595 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -385.763190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763190 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.570 local terms energy: -127.846850 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -368.844420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.844420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.844420 (E_RNA) where: Base-Base interactions energy: -255.667 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.015 local terms energy: -113.162553 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -13.898 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -361.371534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.371534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.371534 (E_RNA) where: Base-Base interactions energy: -251.986 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.002 local terms energy: -109.383553 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -363.191904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.191904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.191904 (E_RNA) where: Base-Base interactions energy: -245.550 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.080 local terms energy: -117.561594 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -31.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -311.960300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.960300 (E_RNA) where: Base-Base interactions energy: -210.352 where: short stacking energy: -92.994 Base-Backbone interact. energy: -0.649 local terms energy: -100.959937 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -235.276187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.276187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276187 (E_RNA) where: Base-Base interactions energy: -143.109 where: short stacking energy: -67.731 Base-Backbone interact. energy: -1.561 local terms energy: -90.606002 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -119.416927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.416927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.416927 (E_RNA) where: Base-Base interactions energy: -56.355 where: short stacking energy: -37.912 Base-Backbone interact. energy: 1.342 local terms energy: -64.403697 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -117.063573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.063573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.063573 (E_RNA) where: Base-Base interactions energy: -42.142 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.379 local terms energy: -74.543178 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -4.908 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -402.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.023028 (E_RNA) where: Base-Base interactions energy: -270.636 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.576 local terms energy: -130.811475 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -381.882394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.882394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882394 (E_RNA) where: Base-Base interactions energy: -253.606 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.080 local terms energy: -128.196730 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -379.641144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641144 (E_RNA) where: Base-Base interactions energy: -258.531 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.269 local terms energy: -119.840440 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -375.614762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.614762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.614762 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -111.519 Base-Backbone interact. energy: -0.137 local terms energy: -122.035703 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -361.224060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.224060 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.049 local terms energy: -113.467952 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -31.687 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -359.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.165920 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.005 local terms energy: -120.935569 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -15.381 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: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -287.849114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.849114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.849114 (E_RNA) where: Base-Base interactions energy: -191.838 where: short stacking energy: -76.319 Base-Backbone interact. energy: -0.259 local terms energy: -95.751747 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -211.917079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.917079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.917079 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.477 local terms energy: -78.023017 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -111.888994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.888994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.888994 (E_RNA) where: Base-Base interactions energy: -42.861 where: short stacking energy: -39.664 Base-Backbone interact. energy: -0.393 local terms energy: -68.635461 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -119.541806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.541806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.541806 (E_RNA) where: Base-Base interactions energy: -47.587 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.267 local terms energy: -71.687629 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -0.122 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: 283 Temperature: 0.900000 Total energy: -394.351536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.351536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.351536 (E_RNA) where: Base-Base interactions energy: -267.601 where: short stacking energy: -124.056 Base-Backbone interact. energy: -0.383 local terms energy: -126.367083 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -378.991492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.991492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.991492 (E_RNA) where: Base-Base interactions energy: -249.168 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.603 local terms energy: -129.220501 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.934 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -380.299986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.299986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.299986 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.068 local terms energy: -127.155296 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -369.832983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.832983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.832983 (E_RNA) where: Base-Base interactions energy: -253.951 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.069 local terms energy: -115.812834 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -372.608758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.608758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.608758 (E_RNA) where: Base-Base interactions energy: -248.552 where: short stacking energy: -118.625 Base-Backbone interact. energy: -1.692 local terms energy: -122.364716 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -19.171 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -352.637816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.637816 (E_RNA) where: Base-Base interactions energy: -245.827 where: short stacking energy: -101.256 Base-Backbone interact. energy: 1.036 local terms energy: -107.846923 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.177 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -289.270481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.270481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.270481 (E_RNA) where: Base-Base interactions energy: -186.704 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.488 local terms energy: -102.078068 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.296 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: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -214.991450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.991450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991450 (E_RNA) where: Base-Base interactions energy: -131.215 where: short stacking energy: -47.822 Base-Backbone interact. energy: -0.542 local terms energy: -83.234459 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -121.020004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020004 (E_RNA) where: Base-Base interactions energy: -44.660 where: short stacking energy: -35.084 Base-Backbone interact. energy: -0.235 local terms energy: -76.125201 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -6.241 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: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -111.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.964101 (E_RNA) where: Base-Base interactions energy: -35.289 where: short stacking energy: -32.734 Base-Backbone interact. energy: -0.254 local terms energy: -76.420945 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -394.785326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.785326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.785326 (E_RNA) where: Base-Base interactions energy: -270.139 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.010 local terms energy: -124.636362 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.063 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -384.366342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.366342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.366342 (E_RNA) where: Base-Base interactions energy: -263.373 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.006 local terms energy: -120.987013 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.643 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: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -375.809230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.809230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809230 (E_RNA) where: Base-Base interactions energy: -257.039 where: short stacking energy: -117.665 Base-Backbone interact. energy: -0.635 local terms energy: -118.135452 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -374.131203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.131203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.131203 (E_RNA) where: Base-Base interactions energy: -251.628 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.812 local terms energy: -121.691278 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -364.197897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.197897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197897 (E_RNA) where: Base-Base interactions energy: -244.925 where: short stacking energy: -102.329 Base-Backbone interact. energy: -0.071 local terms energy: -119.202020 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.409 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -335.137365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.137365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.137365 (E_RNA) where: Base-Base interactions energy: -225.054 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.039 local terms energy: -110.044171 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -309.350286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.350286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.350286 (E_RNA) where: Base-Base interactions energy: -217.170 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.087 local terms energy: -92.092845 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -256.842150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.842150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.842150 (E_RNA) where: Base-Base interactions energy: -168.855 where: short stacking energy: -66.134 Base-Backbone interact. energy: -0.169 local terms energy: -87.818029 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -127.968254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.968254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.968254 (E_RNA) where: Base-Base interactions energy: -54.329 where: short stacking energy: -40.504 Base-Backbone interact. energy: -0.093 local terms energy: -73.545828 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -11.536 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -104.616461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.616461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.616461 (E_RNA) where: Base-Base interactions energy: -29.705 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.109 local terms energy: -74.802094 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -10.023 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -396.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.133205 (E_RNA) where: Base-Base interactions energy: -270.136 where: short stacking energy: -112.397 Base-Backbone interact. energy: 1.735 local terms energy: -127.732211 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -375.449956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.449956 (E_RNA) where: Base-Base interactions energy: -253.127 where: short stacking energy: -109.191 Base-Backbone interact. energy: 0.600 local terms energy: -122.922930 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -370.302010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.302010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.302010 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -114.942 Base-Backbone interact. energy: -0.055 local terms energy: -121.375097 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -36.808 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: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -374.558143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558143 (E_RNA) where: Base-Base interactions energy: -254.580 where: short stacking energy: -116.662 Base-Backbone interact. energy: -1.296 local terms energy: -118.682534 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -38.807 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -371.251235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251235 (E_RNA) where: Base-Base interactions energy: -252.493 where: short stacking energy: -106.920 Base-Backbone interact. energy: -0.002 local terms energy: -118.756278 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -356.042116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.042116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.042116 (E_RNA) where: Base-Base interactions energy: -244.728 where: short stacking energy: -110.419 Base-Backbone interact. energy: -0.355 local terms energy: -110.959342 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -290.774462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.774462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774462 (E_RNA) where: Base-Base interactions energy: -201.321 where: short stacking energy: -80.438 Base-Backbone interact. energy: -0.304 local terms energy: -89.148906 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -19.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -265.252502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.252502 (E_RNA) where: Base-Base interactions energy: -174.410 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.274 local terms energy: -90.568494 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -17.394 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: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -136.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.312071 (E_RNA) where: Base-Base interactions energy: -65.061 where: short stacking energy: -53.774 Base-Backbone interact. energy: -0.233 local terms energy: -71.017361 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -119.012055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.012055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.012055 (E_RNA) where: Base-Base interactions energy: -34.327 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.165 local terms energy: -84.519723 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -393.336130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336130 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.002 local terms energy: -122.288131 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -387.676481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.676481 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -115.834 Base-Backbone interact. energy: -0.030 local terms energy: -127.735483 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.347 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -385.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773313 (E_RNA) where: Base-Base interactions energy: -258.346 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.965 local terms energy: -126.462422 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -373.761454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.761454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.761454 (E_RNA) where: Base-Base interactions energy: -257.852 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.002 local terms energy: -115.908219 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -358.989641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.989641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989641 (E_RNA) where: Base-Base interactions energy: -244.175 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.533 local terms energy: -114.280925 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -351.571466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.571466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.571466 (E_RNA) where: Base-Base interactions energy: -239.997 where: short stacking energy: -109.026 Base-Backbone interact. energy: 0.368 local terms energy: -111.942662 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.593 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -284.793788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.793788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.793788 (E_RNA) where: Base-Base interactions energy: -202.143 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.239 local terms energy: -82.411195 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -21.598 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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -205.542289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.542289 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -56.967 Base-Backbone interact. energy: 0.719 local terms energy: -68.933454 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -120.838218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.838218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.838218 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -40.524 Base-Backbone interact. energy: -0.473 local terms energy: -71.943429 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.582 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -114.893307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.893307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.893307 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.370 local terms energy: -63.907196 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -389.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.819321 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -123.496 Base-Backbone interact. energy: 0.843 local terms energy: -123.187328 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -21.332 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: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -390.602722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.602722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.602722 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.005 local terms energy: -126.414216 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.451 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: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -386.340668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.340668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.340668 (E_RNA) where: Base-Base interactions energy: -266.179 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.014 local terms energy: -120.148373 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -374.373858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373858 (E_RNA) where: Base-Base interactions energy: -254.744 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.122 local terms energy: -119.508003 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -358.343075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.343075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.343075 (E_RNA) where: Base-Base interactions energy: -247.102 where: short stacking energy: -116.626 Base-Backbone interact. energy: -0.259 local terms energy: -110.982158 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -35.883 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: 287 Temperature: 1.150000 Total energy: -350.569686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569686 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.004 local terms energy: -112.464410 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -293.123551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.123551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.123551 (E_RNA) where: Base-Base interactions energy: -191.688 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.526 local terms energy: -100.909601 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -24.898 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -234.427639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.427639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.427639 (E_RNA) where: Base-Base interactions energy: -157.781 where: short stacking energy: -65.644 Base-Backbone interact. energy: 0.736 local terms energy: -77.382828 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -19.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -106.244581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.244581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.244581 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -40.046 Base-Backbone interact. energy: -0.406 local terms energy: -62.962271 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: 0.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -115.688312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688312 (E_RNA) where: Base-Base interactions energy: -44.468 where: short stacking energy: -41.823 Base-Backbone interact. energy: -0.174 local terms energy: -71.047117 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -395.794708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.794708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.794708 (E_RNA) where: Base-Base interactions energy: -268.796 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.009 local terms energy: -126.989674 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.657 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: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -383.571063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571063 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.161 local terms energy: -129.509623 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -383.248020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.248020 (E_RNA) where: Base-Base interactions energy: -262.003 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.024 local terms energy: -121.221185 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -376.052090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.052090 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.015 local terms energy: -120.566141 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -40.158 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: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -335.825685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.825685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.825685 (E_RNA) where: Base-Base interactions energy: -229.770 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.159 local terms energy: -105.897605 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -334.034717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034717 (E_RNA) where: Base-Base interactions energy: -223.952 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.295 local terms energy: -109.788149 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -20.251 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: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -294.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730363 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -75.022 Base-Backbone interact. energy: -0.074 local terms energy: -105.086470 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -221.051365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.051365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.051365 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.078 local terms energy: -74.228829 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -8.689 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -109.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.203370 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -32.304 Base-Backbone interact. energy: 0.306 local terms energy: -70.561409 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -109.833108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.833108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.833108 (E_RNA) where: Base-Base interactions energy: -50.699 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.224 local terms energy: -58.910740 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: 8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -389.087524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087524 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.035 local terms energy: -131.439853 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -17.646 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: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -395.331103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.331103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.331103 (E_RNA) where: Base-Base interactions energy: -264.447 where: short stacking energy: -126.595 Base-Backbone interact. energy: -1.471 local terms energy: -129.412761 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -376.784423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.784423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.784423 (E_RNA) where: Base-Base interactions energy: -257.721 where: short stacking energy: -117.980 Base-Backbone interact. energy: 1.236 local terms energy: -120.299068 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -345.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.139649 (E_RNA) where: Base-Base interactions energy: -233.778 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.002 local terms energy: -111.360232 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -362.348306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.348306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.348306 (E_RNA) where: Base-Base interactions energy: -241.781 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.201 local terms energy: -120.366429 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -353.032008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.032008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.032008 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -104.895 Base-Backbone interact. energy: -0.345 local terms energy: -114.956088 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -30.718 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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -288.675191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.675191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.675191 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -83.868 Base-Backbone interact. energy: -0.090 local terms energy: -82.995579 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -9.991 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -15.904 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -249.459679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.459679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.459679 (E_RNA) where: Base-Base interactions energy: -151.922 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.019 local terms energy: -97.519163 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -107.555927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.555927 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -34.614 Base-Backbone interact. energy: 0.056 local terms energy: -61.755937 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -10.140 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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -124.136553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.136553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.136553 (E_RNA) where: Base-Base interactions energy: -55.404 where: short stacking energy: -53.980 Base-Backbone interact. energy: -0.867 local terms energy: -67.865175 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -387.083187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.083187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.083187 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.063 local terms energy: -122.938979 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.925 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: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -381.652766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.652766 (E_RNA) where: Base-Base interactions energy: -260.999 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.629 local terms energy: -120.025411 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -375.976335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976335 (E_RNA) where: Base-Base interactions energy: -251.125 where: short stacking energy: -111.422 Base-Backbone interact. energy: -0.031 local terms energy: -124.819798 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -327.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.835141 (E_RNA) where: Base-Base interactions energy: -229.390 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.599 local terms energy: -97.846214 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -362.544826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.544826 (E_RNA) where: Base-Base interactions energy: -247.120 where: short stacking energy: -108.617 Base-Backbone interact. energy: -0.098 local terms energy: -115.326381 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -29.633 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -347.802548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.802548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.802548 (E_RNA) where: Base-Base interactions energy: -241.506 where: short stacking energy: -109.052 Base-Backbone interact. energy: -0.750 local terms energy: -105.546756 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -298.347371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.347371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.347371 (E_RNA) where: Base-Base interactions energy: -205.350 where: short stacking energy: -86.464 Base-Backbone interact. energy: -0.166 local terms energy: -92.830745 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -22.958 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -203.334722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334722 (E_RNA) where: Base-Base interactions energy: -131.038 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.069 local terms energy: -72.227481 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -13.571 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: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -116.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.899216 (E_RNA) where: Base-Base interactions energy: -43.820 where: short stacking energy: -36.335 Base-Backbone interact. energy: -0.519 local terms energy: -72.559300 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -101.669064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.669064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.669064 (E_RNA) where: Base-Base interactions energy: -36.675 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.316 local terms energy: -64.677277 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 3.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -394.642332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.642332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.642332 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.766 local terms energy: -126.003439 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -397.027740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.027740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027740 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.556 local terms energy: -125.300545 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -35.557 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -375.228484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.228484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.228484 (E_RNA) where: Base-Base interactions energy: -255.474 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.018 local terms energy: -119.735975 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -370.492359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.492359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.492359 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.177 local terms energy: -116.263345 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.975 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: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -318.031121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.031121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.031121 (E_RNA) where: Base-Base interactions energy: -213.701 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.041 local terms energy: -104.289216 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -30.393 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: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -356.172669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.172669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172669 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.050 local terms energy: -104.713829 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -302.178423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.178423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.178423 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.230 local terms energy: -94.760971 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -20.903 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -221.550407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.550407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.550407 (E_RNA) where: Base-Base interactions energy: -145.759 where: short stacking energy: -72.745 Base-Backbone interact. energy: 1.659 local terms energy: -77.450358 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -16.274 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: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -112.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.793926 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -35.476 Base-Backbone interact. energy: 1.842 local terms energy: -72.928625 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -103.463790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.463790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463790 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -37.275 Base-Backbone interact. energy: -0.159 local terms energy: -65.623124 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -397.773321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.773321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.773321 (E_RNA) where: Base-Base interactions energy: -272.573 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.001 local terms energy: -125.199382 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -390.303720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303720 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -120.846 Base-Backbone interact. energy: -0.011 local terms energy: -129.192828 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.045 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -362.688175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.688175 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.063 local terms energy: -115.713090 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -375.768731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.768731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.768731 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.539 local terms energy: -124.838999 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -366.849133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.849133 (E_RNA) where: Base-Base interactions energy: -249.012 where: short stacking energy: -100.124 Base-Backbone interact. energy: -0.009 local terms energy: -117.828102 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -15.626 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: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -339.311071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.311071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.311071 (E_RNA) where: Base-Base interactions energy: -226.541 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.516 local terms energy: -112.254010 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -30.533 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -314.150415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.150415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.150415 (E_RNA) where: Base-Base interactions energy: -216.202 where: short stacking energy: -88.257 Base-Backbone interact. energy: 0.478 local terms energy: -98.426077 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.068 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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -225.542084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.542084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.542084 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -59.126 Base-Backbone interact. energy: -1.789 local terms energy: -73.234630 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -109.349705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.349705 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.416 local terms energy: -68.787652 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -111.080458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.080458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.080458 (E_RNA) where: Base-Base interactions energy: -45.574 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.464 local terms energy: -65.041887 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -7.417 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: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -389.312589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.312589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.312589 (E_RNA) where: Base-Base interactions energy: -268.070 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.016 local terms energy: -121.226373 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -16.852 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: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -375.785558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.785558 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.023 local terms energy: -114.017135 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -381.430941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.430941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.430941 (E_RNA) where: Base-Base interactions energy: -259.858 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.159 local terms energy: -121.414364 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.774 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: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -366.210438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.210438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.210438 (E_RNA) where: Base-Base interactions energy: -250.393 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.161 local terms energy: -115.656610 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -17.076 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: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -361.493807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.493807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.493807 (E_RNA) where: Base-Base interactions energy: -247.206 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.066 local terms energy: -114.221969 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -327.754792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.754792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.754792 (E_RNA) where: Base-Base interactions energy: -225.499 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.206 local terms energy: -102.049827 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -27.670 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: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -350.779987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.779987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.779987 (E_RNA) where: Base-Base interactions energy: -244.165 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.377 local terms energy: -106.238593 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -16.370 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: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -235.904316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.904316 (E_RNA) where: Base-Base interactions energy: -159.780 where: short stacking energy: -69.543 Base-Backbone interact. energy: -0.227 local terms energy: -75.896488 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -117.928762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.928762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.928762 (E_RNA) where: Base-Base interactions energy: -47.665 where: short stacking energy: -40.589 Base-Backbone interact. energy: 0.355 local terms energy: -70.618464 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -109.371056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.371056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.371056 (E_RNA) where: Base-Base interactions energy: -48.050 where: short stacking energy: -47.983 Base-Backbone interact. energy: 1.822 local terms energy: -63.143324 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -391.485695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.485695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485695 (E_RNA) where: Base-Base interactions energy: -266.691 where: short stacking energy: -122.409 Base-Backbone interact. energy: -0.000 local terms energy: -124.794121 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.325 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -385.790467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.790467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.790467 (E_RNA) where: Base-Base interactions energy: -267.092 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.015 local terms energy: -118.683226 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -379.431625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.431625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.431625 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -120.718 Base-Backbone interact. energy: -0.411 local terms energy: -116.936551 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -375.090914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.090914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.090914 (E_RNA) where: Base-Base interactions energy: -254.380 where: short stacking energy: -114.626 Base-Backbone interact. energy: -0.094 local terms energy: -120.616530 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -361.648090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.648090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.648090 (E_RNA) where: Base-Base interactions energy: -247.221 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.680 local terms energy: -113.747129 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -17.115 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: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -316.842809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.842809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.842809 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -83.940 Base-Backbone interact. energy: -0.227 local terms energy: -104.906787 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -27.260 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: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -353.504530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.504530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.504530 (E_RNA) where: Base-Base interactions energy: -237.623 where: short stacking energy: -100.634 Base-Backbone interact. energy: -0.257 local terms energy: -115.624428 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -230.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869210 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.298 local terms energy: -83.049111 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -10.945 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -19.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -124.647015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.647015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.647015 (E_RNA) where: Base-Base interactions energy: -57.228 where: short stacking energy: -28.953 Base-Backbone interact. energy: -0.339 local terms energy: -67.080172 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -0.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -114.323691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.323691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.323691 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.215 local terms energy: -77.457968 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -11.417 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -388.636692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.636692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.636692 (E_RNA) where: Base-Base interactions energy: -269.728 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.073 local terms energy: -118.836292 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -388.246711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.246711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246711 (E_RNA) where: Base-Base interactions energy: -270.220 where: short stacking energy: -116.353 Base-Backbone interact. energy: -0.728 local terms energy: -117.298817 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -31.408 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -381.101453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101453 (E_RNA) where: Base-Base interactions energy: -260.647 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.731 local terms energy: -119.724056 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -375.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.863954 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -110.184 Base-Backbone interact. energy: -0.001 local terms energy: -120.834179 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -21.077 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -356.413049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.413049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.413049 (E_RNA) where: Base-Base interactions energy: -245.580 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.025 local terms energy: -110.807637 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -352.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.576420 (E_RNA) where: Base-Base interactions energy: -246.195 where: short stacking energy: -110.140 Base-Backbone interact. energy: -0.064 local terms energy: -106.317090 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -320.657727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.657727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657727 (E_RNA) where: Base-Base interactions energy: -222.185 where: short stacking energy: -90.463 Base-Backbone interact. energy: -1.129 local terms energy: -97.343243 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -27.704 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -218.414350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.414350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.414350 (E_RNA) where: Base-Base interactions energy: -140.792 where: short stacking energy: -60.875 Base-Backbone interact. energy: 1.048 local terms energy: -78.669645 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -8.586 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: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -108.798126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.798126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.798126 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -40.427 Base-Backbone interact. energy: 1.852 local terms energy: -70.222537 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -110.359962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.359962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.359962 (E_RNA) where: Base-Base interactions energy: -49.587 where: short stacking energy: -33.159 Base-Backbone interact. energy: -0.279 local terms energy: -60.494555 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -1.440 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: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -381.740479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.740479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.740479 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -118.291 Base-Backbone interact. energy: -0.294 local terms energy: -116.028582 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -382.391191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.391191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.391191 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.491 local terms energy: -125.534541 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -383.280081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.280081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.280081 (E_RNA) where: Base-Base interactions energy: -263.575 where: short stacking energy: -115.435 Base-Backbone interact. energy: -1.750 local terms energy: -117.954200 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -38.485 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: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -372.989392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.989392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.989392 (E_RNA) where: Base-Base interactions energy: -262.594 where: short stacking energy: -120.104 Base-Backbone interact. energy: -0.805 local terms energy: -109.590227 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -358.702146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.702146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.702146 (E_RNA) where: Base-Base interactions energy: -252.612 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.878 local terms energy: -105.212980 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -347.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.617429 (E_RNA) where: Base-Base interactions energy: -236.729 where: short stacking energy: -106.172 Base-Backbone interact. energy: 0.378 local terms energy: -111.266421 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -17.517 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: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -310.873522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.873522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.873522 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.038 local terms energy: -92.704413 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -216.944940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.944940 (E_RNA) where: Base-Base interactions energy: -141.747 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.404 local terms energy: -74.794236 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -118.470535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470535 (E_RNA) where: Base-Base interactions energy: -42.054 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.261 local terms energy: -76.155004 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -2.338 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -104.558886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.558886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.558886 (E_RNA) where: Base-Base interactions energy: -38.321 where: short stacking energy: -32.829 Base-Backbone interact. energy: 1.280 local terms energy: -67.518406 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -400.896664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896664 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.611 local terms energy: -132.895511 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -392.891267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.891267 (E_RNA) where: Base-Base interactions energy: -268.204 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.018 local terms energy: -124.669559 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -21.049 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -397.421957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.421957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.421957 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.006 local terms energy: -128.760126 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -365.228342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228342 (E_RNA) where: Base-Base interactions energy: -253.176 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.039 local terms energy: -112.014063 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -353.332218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.332218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.332218 (E_RNA) where: Base-Base interactions energy: -237.687 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.464 local terms energy: -115.180485 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -351.078353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.078353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.078353 (E_RNA) where: Base-Base interactions energy: -237.519 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.136 local terms energy: -113.422751 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -30.084 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: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -304.364674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.364674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.364674 (E_RNA) where: Base-Base interactions energy: -201.982 where: short stacking energy: -94.607 Base-Backbone interact. energy: -0.501 local terms energy: -101.882107 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -213.333403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.333403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.333403 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.664 local terms energy: -71.148286 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -4.023 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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -108.786167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.786167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.786167 (E_RNA) where: Base-Base interactions energy: -37.343 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.120 local terms energy: -71.323063 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -15.421 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -103.593065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.593065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.593065 (E_RNA) where: Base-Base interactions energy: -35.103 where: short stacking energy: -31.153 Base-Backbone interact. energy: 0.210 local terms energy: -68.700127 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -385.906511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906511 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.426 local terms energy: -120.612557 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -377.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804968 (E_RNA) where: Base-Base interactions energy: -261.066 where: short stacking energy: -108.273 Base-Backbone interact. energy: -0.169 local terms energy: -116.570069 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -373.477851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477851 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.396 local terms energy: -113.188382 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -31.421 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -366.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.399992 (E_RNA) where: Base-Base interactions energy: -249.339 where: short stacking energy: -118.428 Base-Backbone interact. energy: -1.163 local terms energy: -115.897281 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.296 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: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -352.890037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.890037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.890037 (E_RNA) where: Base-Base interactions energy: -243.981 where: short stacking energy: -102.412 Base-Backbone interact. energy: -0.143 local terms energy: -108.765524 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -358.743265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.743265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.743265 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -109.711 Base-Backbone interact. energy: -0.002 local terms energy: -106.097361 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -302.710411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.710411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.710411 (E_RNA) where: Base-Base interactions energy: -192.589 where: short stacking energy: -91.633 Base-Backbone interact. energy: -0.009 local terms energy: -110.112194 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.086 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -220.852448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.852448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.852448 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -50.346 Base-Backbone interact. energy: -2.241 local terms energy: -99.011778 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -113.709765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.709765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.709765 (E_RNA) where: Base-Base interactions energy: -38.209 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.260 local terms energy: -75.240951 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -3.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -112.666731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.666731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.666731 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -25.581 Base-Backbone interact. energy: -0.285 local terms energy: -66.871272 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: 7.323 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -393.457998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.457998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.457998 (E_RNA) where: Base-Base interactions energy: -266.457 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.044 local terms energy: -126.956919 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -19.189 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: 299 Temperature: 0.950000 Total energy: -375.132019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.132019 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -107.719 Base-Backbone interact. energy: -0.316 local terms energy: -119.804686 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -365.753234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.753234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.753234 (E_RNA) where: Base-Base interactions energy: -255.102 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.017 local terms energy: -110.634385 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -361.199699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.199699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.199699 (E_RNA) where: Base-Base interactions energy: -246.058 where: short stacking energy: -107.271 Base-Backbone interact. energy: -0.010 local terms energy: -115.131234 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.032 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -370.833276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.833276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.833276 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -111.256 Base-Backbone interact. energy: -0.002 local terms energy: -114.590044 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -356.599035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.599035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.599035 (E_RNA) where: Base-Base interactions energy: -249.252 where: short stacking energy: -103.892 Base-Backbone interact. energy: -0.436 local terms energy: -106.910444 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -16.845 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -310.449635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.449635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.449635 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.142 local terms energy: -109.645534 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -229.188419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.188419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.188419 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -79.268 Base-Backbone interact. energy: -0.286 local terms energy: -85.870184 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -138.300518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.300518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.300518 (E_RNA) where: Base-Base interactions energy: -55.182 where: short stacking energy: -41.209 Base-Backbone interact. energy: -0.392 local terms energy: -82.726842 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -132.690743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.690743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.690743 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -44.363 Base-Backbone interact. energy: -0.207 local terms energy: -71.360962 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -7.032 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -387.566587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.566587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.566587 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.241 local terms energy: -127.791684 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -392.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.504200 (E_RNA) where: Base-Base interactions energy: -267.232 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.568 local terms energy: -124.703923 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -377.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365338 (E_RNA) where: Base-Base interactions energy: -258.620 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.036 local terms energy: -118.709972 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -17.503 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -362.305778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.305778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.305778 (E_RNA) where: Base-Base interactions energy: -249.269 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.148 local terms energy: -112.888704 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -360.000815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.000815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.000815 (E_RNA) where: Base-Base interactions energy: -242.244 where: short stacking energy: -112.408 Base-Backbone interact. energy: -0.302 local terms energy: -117.454914 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -32.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -358.157008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.157008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.157008 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -111.077 Base-Backbone interact. energy: 1.302 local terms energy: -102.350593 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -301.315407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.315407 (E_RNA) where: Base-Base interactions energy: -200.681 where: short stacking energy: -87.493 Base-Backbone interact. energy: -0.097 local terms energy: -100.536975 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -219.823640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.823640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.823640 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -63.561 Base-Backbone interact. energy: -0.291 local terms energy: -88.100161 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -119.088253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088253 (E_RNA) where: Base-Base interactions energy: -50.626 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.481 local terms energy: -67.981657 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: 3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -107.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532323 (E_RNA) where: Base-Base interactions energy: -55.171 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.685 local terms energy: -51.676644 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -0.735 tors. eta vs tors. theta energy: 3.064 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: 301 Temperature: 0.900000 Total energy: -397.308981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.308981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308981 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.043 local terms energy: -127.318167 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.494 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -391.644114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.644114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.644114 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.327 local terms energy: -127.020037 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.024 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -386.791967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791967 (E_RNA) where: Base-Base interactions energy: -260.670 where: short stacking energy: -114.123 Base-Backbone interact. energy: 0.019 local terms energy: -126.141053 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -36.237 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: 301 Temperature: 1.050000 Total energy: -376.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.031262 (E_RNA) where: Base-Base interactions energy: -252.688 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.010 local terms energy: -123.333326 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -358.124437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.124437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.124437 (E_RNA) where: Base-Base interactions energy: -241.631 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.019 local terms energy: -116.474825 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -33.186 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: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -364.058409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058409 (E_RNA) where: Base-Base interactions energy: -242.806 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.015 local terms energy: -121.237225 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -313.315924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.315924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.315924 (E_RNA) where: Base-Base interactions energy: -218.561 where: short stacking energy: -80.288 Base-Backbone interact. energy: -0.027 local terms energy: -94.727816 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -228.199812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.199812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.199812 (E_RNA) where: Base-Base interactions energy: -153.041 where: short stacking energy: -62.864 Base-Backbone interact. energy: -2.811 local terms energy: -72.347482 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -10.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -105.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.658038 (E_RNA) where: Base-Base interactions energy: -33.601 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.332 local terms energy: -71.725540 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -115.284475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.284475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.284475 (E_RNA) where: Base-Base interactions energy: -34.467 where: short stacking energy: -33.628 Base-Backbone interact. energy: -0.263 local terms energy: -80.554807 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -403.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.651300 (E_RNA) where: Base-Base interactions energy: -277.349 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.002 local terms energy: -126.300305 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -380.120199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.120199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.120199 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.662 local terms energy: -123.107277 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -375.595466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.595466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.595466 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -117.802 Base-Backbone interact. energy: -0.031 local terms energy: -119.038472 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -359.153259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.153259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.153259 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.256 local terms energy: -108.622542 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -360.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.903517 (E_RNA) where: Base-Base interactions energy: -244.986 where: short stacking energy: -100.655 Base-Backbone interact. energy: -0.457 local terms energy: -115.461177 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -367.819817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.819817 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -107.604 Base-Backbone interact. energy: -0.097 local terms energy: -118.639497 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -308.323544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.323544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323544 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.324 local terms energy: -104.930438 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -22.965 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: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -217.311408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.311408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.311408 (E_RNA) where: Base-Base interactions energy: -120.590 where: short stacking energy: -58.430 Base-Backbone interact. energy: -0.062 local terms energy: -96.658610 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -108.899414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.899414 (E_RNA) where: Base-Base interactions energy: -56.954 where: short stacking energy: -31.473 Base-Backbone interact. energy: 2.636 local terms energy: -54.581372 where: bonds (distance) C4'-P energy: -9.931 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: 4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -114.143412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.143412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.143412 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.286 local terms energy: -73.727411 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -3.740 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: 303 Temperature: 0.900000 Total energy: -402.472574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.472574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.472574 (E_RNA) where: Base-Base interactions energy: -266.621 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.735 local terms energy: -135.116315 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -388.088205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.088205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.088205 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -110.680 Base-Backbone interact. energy: -0.157 local terms energy: -130.059221 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -21.625 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -375.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.517743 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.006 local terms energy: -116.213381 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -17.304 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -367.550981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550981 (E_RNA) where: Base-Base interactions energy: -241.541 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.013 local terms energy: -125.997352 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.248 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: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -365.888266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.888266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.888266 (E_RNA) where: Base-Base interactions energy: -252.117 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.708 local terms energy: -113.063726 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -366.060369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060369 (E_RNA) where: Base-Base interactions energy: -248.675 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.027 local terms energy: -117.358630 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -19.674 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: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -311.402918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.402918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.402918 (E_RNA) where: Base-Base interactions energy: -213.775 where: short stacking energy: -89.889 Base-Backbone interact. energy: -0.195 local terms energy: -97.433018 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -26.870 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -206.153955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.153955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.153955 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -49.454 Base-Backbone interact. energy: -0.350 local terms energy: -73.483549 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -109.716718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.716718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.716718 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -29.354 Base-Backbone interact. energy: 0.083 local terms energy: -60.210105 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -113.234333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.234333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.234333 (E_RNA) where: Base-Base interactions energy: -35.521 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.404 local terms energy: -77.308604 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -392.197953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.197953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.197953 (E_RNA) where: Base-Base interactions energy: -266.239 where: short stacking energy: -118.335 Base-Backbone interact. energy: -0.302 local terms energy: -125.657602 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.259 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: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -389.659682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.659682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.659682 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.274 local terms energy: -125.749021 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -387.526825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.526825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.526825 (E_RNA) where: Base-Base interactions energy: -261.611 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.296 local terms energy: -125.619792 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.439 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: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -367.602240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602240 (E_RNA) where: Base-Base interactions energy: -251.916 where: short stacking energy: -105.049 Base-Backbone interact. energy: -0.062 local terms energy: -115.624446 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -360.478941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.478941 (E_RNA) where: Base-Base interactions energy: -237.567 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.626 local terms energy: -122.285861 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -336.084563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.084563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.084563 (E_RNA) where: Base-Base interactions energy: -234.708 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.143 local terms energy: -101.232913 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -315.517151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.517151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.517151 (E_RNA) where: Base-Base interactions energy: -217.586 where: short stacking energy: -99.119 Base-Backbone interact. energy: -0.879 local terms energy: -97.051843 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -229.550679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.550679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.550679 (E_RNA) where: Base-Base interactions energy: -143.025 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.309 local terms energy: -86.216857 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.731 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: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -128.951537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.951537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.951537 (E_RNA) where: Base-Base interactions energy: -54.371 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.249 local terms energy: -74.331640 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -14.991 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -106.078920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.078920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.078920 (E_RNA) where: Base-Base interactions energy: -33.634 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.085 local terms energy: -72.359618 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -392.012625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012625 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -117.406 Base-Backbone interact. energy: -0.001 local terms energy: -125.553825 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -377.140591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.140591 (E_RNA) where: Base-Base interactions energy: -254.148 where: short stacking energy: -112.814 Base-Backbone interact. energy: -0.039 local terms energy: -122.953531 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -375.323597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.323597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.323597 (E_RNA) where: Base-Base interactions energy: -257.817 where: short stacking energy: -115.458 Base-Backbone interact. energy: -0.871 local terms energy: -116.635662 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -364.685329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.685329 (E_RNA) where: Base-Base interactions energy: -247.344 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.085 local terms energy: -117.256520 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -374.336658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.336658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.336658 (E_RNA) where: Base-Base interactions energy: -258.510 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.003 local terms energy: -115.823969 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -14.201 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: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -325.374399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.374399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374399 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -96.419 Base-Backbone interact. energy: -0.155 local terms energy: -102.510747 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -28.230 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: 305 Temperature: 1.200000 Total energy: -314.376668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.376668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.376668 (E_RNA) where: Base-Base interactions energy: -208.403 where: short stacking energy: -85.897 Base-Backbone interact. energy: -0.204 local terms energy: -105.769407 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -29.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -124.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.966785 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -45.594 Base-Backbone interact. energy: -0.253 local terms energy: -79.119943 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -237.579908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.579908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.579908 (E_RNA) where: Base-Base interactions energy: -155.785 where: short stacking energy: -78.469 Base-Backbone interact. energy: -0.192 local terms energy: -81.603137 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -5.492 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -105.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408156 (E_RNA) where: Base-Base interactions energy: -52.920 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.221 local terms energy: -52.266505 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -396.635637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.635637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.635637 (E_RNA) where: Base-Base interactions energy: -265.592 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.086 local terms energy: -130.958017 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -19.700 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: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -384.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.725812 (E_RNA) where: Base-Base interactions energy: -258.982 where: short stacking energy: -122.082 Base-Backbone interact. energy: -0.005 local terms energy: -125.738425 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.792531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.792531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.792531 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -111.946 Base-Backbone interact. energy: -0.579 local terms energy: -126.964637 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -35.288 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -367.414579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.414579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.414579 (E_RNA) where: Base-Base interactions energy: -252.987 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.131 local terms energy: -114.297003 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.762 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: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -361.327613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.327613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.327613 (E_RNA) where: Base-Base interactions energy: -240.135 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.049 local terms energy: -121.143945 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -354.160644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.160644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.160644 (E_RNA) where: Base-Base interactions energy: -241.477 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.026 local terms energy: -112.656991 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -32.735 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: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -304.047699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.047699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.047699 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -84.949 Base-Backbone interact. energy: -0.198 local terms energy: -97.427045 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -161.694654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.694654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.694654 (E_RNA) where: Base-Base interactions energy: -82.022 where: short stacking energy: -49.431 Base-Backbone interact. energy: 0.789 local terms energy: -80.461944 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -209.734900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.734900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.734900 (E_RNA) where: Base-Base interactions energy: -124.811 where: short stacking energy: -56.450 Base-Backbone interact. energy: -0.748 local terms energy: -84.176431 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -104.425684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.425684 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -30.315 Base-Backbone interact. energy: -1.625 local terms energy: -58.693424 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: 3.690 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -392.520904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520904 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -119.740 Base-Backbone interact. energy: 1.864 local terms energy: -125.616108 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -388.974106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.974106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.974106 (E_RNA) where: Base-Base interactions energy: -263.880 where: short stacking energy: -122.154 Base-Backbone interact. energy: -0.243 local terms energy: -124.851185 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -379.035237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.035237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.035237 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -118.433 Base-Backbone interact. energy: -0.001 local terms energy: -120.080758 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -20.234 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -370.465752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465752 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.017 local terms energy: -116.312614 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -358.159903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.159903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.159903 (E_RNA) where: Base-Base interactions energy: -252.703 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.420 local terms energy: -105.036978 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -324.035030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035030 (E_RNA) where: Base-Base interactions energy: -219.253 where: short stacking energy: -95.551 Base-Backbone interact. energy: -0.014 local terms energy: -104.768357 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -346.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.075012 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.684 local terms energy: -113.630365 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -216.903359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.903359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903359 (E_RNA) where: Base-Base interactions energy: -133.832 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.726 local terms energy: -82.345718 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -13.732 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -109.289269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.289269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.289269 (E_RNA) where: Base-Base interactions energy: -41.796 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.379 local terms energy: -67.114968 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -102.192372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.192372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.192372 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -28.566 Base-Backbone interact. energy: -1.503 local terms energy: -56.792385 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: 8.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -390.322047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.322047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.322047 (E_RNA) where: Base-Base interactions energy: -272.737 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.643 local terms energy: -116.941872 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -392.339956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.339956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.339956 (E_RNA) where: Base-Base interactions energy: -264.572 where: short stacking energy: -125.719 Base-Backbone interact. energy: -0.058 local terms energy: -127.709697 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -383.558477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.558477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.558477 (E_RNA) where: Base-Base interactions energy: -257.117 where: short stacking energy: -118.010 Base-Backbone interact. energy: -0.029 local terms energy: -126.412235 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -371.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.091621 (E_RNA) where: Base-Base interactions energy: -255.885 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.431 local terms energy: -114.775803 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -346.161115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.161115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.161115 (E_RNA) where: Base-Base interactions energy: -242.433 where: short stacking energy: -113.520 Base-Backbone interact. energy: 0.098 local terms energy: -103.825350 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -324.033586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.033586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.033586 (E_RNA) where: Base-Base interactions energy: -221.547 where: short stacking energy: -90.078 Base-Backbone interact. energy: -0.174 local terms energy: -102.312430 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -26.867 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: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -346.666067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.666067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.666067 (E_RNA) where: Base-Base interactions energy: -234.870 where: short stacking energy: -98.287 Base-Backbone interact. energy: -0.143 local terms energy: -111.653297 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -209.360014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.360014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.360014 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -64.607 Base-Backbone interact. energy: -0.510 local terms energy: -79.482327 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -109.580828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.580828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.580828 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.426 local terms energy: -59.106584 where: bonds (distance) C4'-P energy: -4.778 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -129.497852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.497852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.497852 (E_RNA) where: Base-Base interactions energy: -45.902 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.382 local terms energy: -83.213739 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -401.133096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.133096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.133096 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.046 local terms energy: -124.830789 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -19.594 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: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -383.032827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032827 (E_RNA) where: Base-Base interactions energy: -262.717 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.062 local terms energy: -120.253705 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -369.441675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.441675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441675 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -111.375 Base-Backbone interact. energy: 0.209 local terms energy: -121.225621 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -369.548146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.548146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.548146 (E_RNA) where: Base-Base interactions energy: -255.909 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.013 local terms energy: -113.626126 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -28.919 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -363.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.078883 (E_RNA) where: Base-Base interactions energy: -248.816 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.572 local terms energy: -113.690847 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -15.649 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: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -348.639903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.639903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.639903 (E_RNA) where: Base-Base interactions energy: -231.234 where: short stacking energy: -103.491 Base-Backbone interact. energy: -1.115 local terms energy: -116.290757 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -322.655128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.655128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.655128 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.350 local terms energy: -101.361952 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.488 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -213.704161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.704161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.704161 (E_RNA) where: Base-Base interactions energy: -131.613 where: short stacking energy: -57.266 Base-Backbone interact. energy: -0.257 local terms energy: -81.834268 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -120.374743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.374743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.374743 (E_RNA) where: Base-Base interactions energy: -41.570 where: short stacking energy: -40.079 Base-Backbone interact. energy: -0.381 local terms energy: -78.424011 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -8.012 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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -115.247756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.247756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.247756 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -35.959 Base-Backbone interact. energy: -0.889 local terms energy: -69.407165 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -5.047 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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -391.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.497470 (E_RNA) where: Base-Base interactions energy: -264.705 where: short stacking energy: -121.479 Base-Backbone interact. energy: 0.735 local terms energy: -127.527765 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -33.409 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: 310 Temperature: 0.950000 Total energy: -392.624597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624597 (E_RNA) where: Base-Base interactions energy: -271.262 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.003 local terms energy: -121.359054 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -385.332536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332536 (E_RNA) where: Base-Base interactions energy: -266.835 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.160 local terms energy: -118.337588 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -358.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.726396 (E_RNA) where: Base-Base interactions energy: -254.134 where: short stacking energy: -107.844 Base-Backbone interact. energy: 0.367 local terms energy: -104.959643 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -370.163874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.163874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.163874 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -105.474 Base-Backbone interact. energy: -0.213 local terms energy: -121.251120 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -349.224088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.224088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.224088 (E_RNA) where: Base-Base interactions energy: -236.196 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.125 local terms energy: -112.903525 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -310.664427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.664427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.664427 (E_RNA) where: Base-Base interactions energy: -209.850 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.314 local terms energy: -100.500193 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -17.225 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -238.959187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.959187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.959187 (E_RNA) where: Base-Base interactions energy: -142.979 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.650 local terms energy: -95.329597 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -111.166201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.166201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.166201 (E_RNA) where: Base-Base interactions energy: -50.632 where: short stacking energy: -27.475 Base-Backbone interact. energy: -0.455 local terms energy: -60.079715 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -105.151488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.151488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.151488 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.399 local terms energy: -67.706222 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: 6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -384.231885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.231885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.231885 (E_RNA) where: Base-Base interactions energy: -262.877 where: short stacking energy: -117.059 Base-Backbone interact. energy: -0.012 local terms energy: -121.342597 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -383.447236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.447236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.447236 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.224 local terms energy: -120.180419 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -378.231754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.231754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.231754 (E_RNA) where: Base-Base interactions energy: -256.710 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.001 local terms energy: -121.520772 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.683 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -384.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.628354 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -122.724 Base-Backbone interact. energy: -1.905 local terms energy: -124.319799 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -348.141130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.141130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.141130 (E_RNA) where: Base-Base interactions energy: -240.141 where: short stacking energy: -111.925 Base-Backbone interact. energy: -0.053 local terms energy: -107.947676 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -327.237681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.237681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.237681 (E_RNA) where: Base-Base interactions energy: -213.897 where: short stacking energy: -88.483 Base-Backbone interact. energy: 0.703 local terms energy: -114.043885 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -27.022 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: 311 Temperature: 1.200000 Total energy: -334.486626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.486626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.486626 (E_RNA) where: Base-Base interactions energy: -233.481 where: short stacking energy: -104.361 Base-Backbone interact. energy: -0.133 local terms energy: -100.872316 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -236.176622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.176622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.176622 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -62.606 Base-Backbone interact. energy: -0.397 local terms energy: -84.511316 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -110.848490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.848490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.848490 (E_RNA) where: Base-Base interactions energy: -34.462 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.174 local terms energy: -76.212826 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -1.735 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: 311 Temperature: 1.350000 Total energy: -103.254296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.254296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.254296 (E_RNA) where: Base-Base interactions energy: -37.083 where: short stacking energy: -27.403 Base-Backbone interact. energy: 0.675 local terms energy: -66.846282 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -2.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -394.003784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.003784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003784 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -124.952 Base-Backbone interact. energy: -0.000 local terms energy: -121.544041 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -39.618 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -382.753362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.753362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.753362 (E_RNA) where: Base-Base interactions energy: -262.717 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.020 local terms energy: -120.016257 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -372.449503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.449503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.449503 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -108.567 Base-Backbone interact. energy: -0.947 local terms energy: -127.698881 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -366.750568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750568 (E_RNA) where: Base-Base interactions energy: -249.810 where: short stacking energy: -109.707 Base-Backbone interact. energy: 0.759 local terms energy: -117.699235 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -365.134091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.134091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.134091 (E_RNA) where: Base-Base interactions energy: -250.171 where: short stacking energy: -109.653 Base-Backbone interact. energy: 0.209 local terms energy: -115.172038 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.799 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: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -325.925081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.925081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.925081 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -94.901 Base-Backbone interact. energy: -0.024 local terms energy: -114.861160 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -344.303053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.303053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.303053 (E_RNA) where: Base-Base interactions energy: -230.269 where: short stacking energy: -104.169 Base-Backbone interact. energy: -0.688 local terms energy: -113.346153 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -10.668 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -224.513691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.513691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.513691 (E_RNA) where: Base-Base interactions energy: -141.873 where: short stacking energy: -58.868 Base-Backbone interact. energy: -1.185 local terms energy: -81.455791 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -109.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.729590 (E_RNA) where: Base-Base interactions energy: -38.485 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.042 local terms energy: -71.202473 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -115.198590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.198590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.198590 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -35.556 Base-Backbone interact. energy: -1.181 local terms energy: -65.658073 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 0.163 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -393.818808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.818808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.818808 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.010 local terms energy: -119.556861 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -383.061367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.061367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.061367 (E_RNA) where: Base-Base interactions energy: -258.408 where: short stacking energy: -109.077 Base-Backbone interact. energy: -1.187 local terms energy: -123.466518 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -378.736892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.736892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.736892 (E_RNA) where: Base-Base interactions energy: -260.108 where: short stacking energy: -119.811 Base-Backbone interact. energy: -0.062 local terms energy: -118.566799 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -361.417759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.417759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.417759 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.246 local terms energy: -107.454819 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.778418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.778418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.778418 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.245 local terms energy: -110.130488 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -351.675393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.675393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.675393 (E_RNA) where: Base-Base interactions energy: -237.661 where: short stacking energy: -104.035 Base-Backbone interact. energy: -0.541 local terms energy: -113.473531 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -317.830863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.830863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.830863 (E_RNA) where: Base-Base interactions energy: -213.453 where: short stacking energy: -83.382 Base-Backbone interact. energy: -1.109 local terms energy: -103.268912 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -225.552415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.552415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.552415 (E_RNA) where: Base-Base interactions energy: -138.721 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.262 local terms energy: -86.569750 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -106.038383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.038383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.038383 (E_RNA) where: Base-Base interactions energy: -32.778 where: short stacking energy: -27.071 Base-Backbone interact. energy: -0.672 local terms energy: -72.588006 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.373135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373135 (E_RNA) where: Base-Base interactions energy: -39.702 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.763 local terms energy: -64.908043 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: 0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -389.835197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.835197 (E_RNA) where: Base-Base interactions energy: -264.685 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.012 local terms energy: -125.138558 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -384.395260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395260 (E_RNA) where: Base-Base interactions energy: -263.315 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.001 local terms energy: -121.079215 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -375.563876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563876 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -120.954 Base-Backbone interact. energy: -1.298 local terms energy: -122.992599 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -379.761826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.761826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.761826 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -118.460 Base-Backbone interact. energy: -0.468 local terms energy: -121.894744 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -364.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.739181 (E_RNA) where: Base-Base interactions energy: -248.776 where: short stacking energy: -115.572 Base-Backbone interact. energy: 1.994 local terms energy: -117.957220 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -348.017008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017008 (E_RNA) where: Base-Base interactions energy: -231.849 where: short stacking energy: -104.855 Base-Backbone interact. energy: -0.083 local terms energy: -116.084374 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.058 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: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -314.601190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.601190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.601190 (E_RNA) where: Base-Base interactions energy: -205.638 where: short stacking energy: -79.156 Base-Backbone interact. energy: -1.172 local terms energy: -107.791368 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -248.780049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.780049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.780049 (E_RNA) where: Base-Base interactions energy: -170.197 where: short stacking energy: -75.024 Base-Backbone interact. energy: -0.064 local terms energy: -78.519037 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -10.230 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -115.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.340370 (E_RNA) where: Base-Base interactions energy: -48.306 where: short stacking energy: -45.372 Base-Backbone interact. energy: 2.506 local terms energy: -69.540532 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -112.509795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.509795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.509795 (E_RNA) where: Base-Base interactions energy: -48.267 where: short stacking energy: -30.106 Base-Backbone interact. energy: 0.081 local terms energy: -64.324112 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: 4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -385.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.380072 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.870 local terms energy: -128.385381 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -383.093313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.093313 (E_RNA) where: Base-Base interactions energy: -258.320 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.807 local terms energy: -123.966301 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -383.402450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.402450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.402450 (E_RNA) where: Base-Base interactions energy: -262.851 where: short stacking energy: -117.864 Base-Backbone interact. energy: -1.056 local terms energy: -119.496069 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -376.968096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.968096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.968096 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.045 local terms energy: -116.826812 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -370.004073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004073 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -111.963 Base-Backbone interact. energy: -0.010 local terms energy: -105.862371 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.925 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: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -324.028537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.028537 (E_RNA) where: Base-Base interactions energy: -216.539 where: short stacking energy: -90.612 Base-Backbone interact. energy: -1.610 local terms energy: -105.880142 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.503212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.503212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.503212 (E_RNA) where: Base-Base interactions energy: -232.091 where: short stacking energy: -103.742 Base-Backbone interact. energy: 0.821 local terms energy: -113.233283 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -218.757425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.757425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757425 (E_RNA) where: Base-Base interactions energy: -135.408 where: short stacking energy: -54.883 Base-Backbone interact. energy: -1.099 local terms energy: -82.250934 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -11.474 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -120.502302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.502302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.502302 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.537 local terms energy: -76.756935 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -106.115742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.115742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.115742 (E_RNA) where: Base-Base interactions energy: -42.215 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.291 local terms energy: -63.609908 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: 3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -396.258046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.258046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.258046 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -122.859 Base-Backbone interact. energy: -0.013 local terms energy: -125.256635 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -388.603152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.603152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.603152 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.416 local terms energy: -124.072324 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -384.401912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.401912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.401912 (E_RNA) where: Base-Base interactions energy: -256.834 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.011 local terms energy: -127.556739 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.269 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -377.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.093719 (E_RNA) where: Base-Base interactions energy: -252.873 where: short stacking energy: -114.502 Base-Backbone interact. energy: 0.925 local terms energy: -125.145016 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -326.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.687437 (E_RNA) where: Base-Base interactions energy: -220.284 where: short stacking energy: -90.499 Base-Backbone interact. energy: -1.194 local terms energy: -105.209187 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -26.009 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: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -354.234178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.234178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.234178 (E_RNA) where: Base-Base interactions energy: -246.549 where: short stacking energy: -97.623 Base-Backbone interact. energy: -0.187 local terms energy: -107.498156 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.925 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: 316 Temperature: 1.200000 Total energy: -347.511594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.511594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.511594 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -107.352 Base-Backbone interact. energy: -1.162 local terms energy: -111.084904 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -206.795113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.795113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.795113 (E_RNA) where: Base-Base interactions energy: -124.782 where: short stacking energy: -54.285 Base-Backbone interact. energy: -0.779 local terms energy: -81.234249 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -122.188752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.188752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.188752 (E_RNA) where: Base-Base interactions energy: -45.955 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.262 local terms energy: -75.970867 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -109.479596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.479596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.479596 (E_RNA) where: Base-Base interactions energy: -33.383 where: short stacking energy: -33.383 Base-Backbone interact. energy: 0.628 local terms energy: -76.725091 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -11.694 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: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -392.632679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.632679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.632679 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.003 local terms energy: -133.439608 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -389.705002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705002 (E_RNA) where: Base-Base interactions energy: -265.449 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.318 local terms energy: -123.937693 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.142 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: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -375.925362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.925362 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -110.839 Base-Backbone interact. energy: -0.531 local terms energy: -120.399810 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -373.342476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.342476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.342476 (E_RNA) where: Base-Base interactions energy: -257.652 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.658 local terms energy: -115.032441 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.706 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: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -328.667263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.667263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.667263 (E_RNA) where: Base-Base interactions energy: -229.448 where: short stacking energy: -96.937 Base-Backbone interact. energy: -0.421 local terms energy: -98.798205 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -351.943234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.943234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.943234 (E_RNA) where: Base-Base interactions energy: -236.406 where: short stacking energy: -110.333 Base-Backbone interact. energy: 0.608 local terms energy: -116.145105 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.359 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -349.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.304781 (E_RNA) where: Base-Base interactions energy: -239.540 where: short stacking energy: -104.514 Base-Backbone interact. energy: -0.108 local terms energy: -109.657460 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -27.848 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: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -212.977752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.977752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.977752 (E_RNA) where: Base-Base interactions energy: -130.995 where: short stacking energy: -74.012 Base-Backbone interact. energy: -0.660 local terms energy: -81.322705 where: bonds (distance) C4'-P energy: -11.228 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -114.491492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.491492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.491492 (E_RNA) where: Base-Base interactions energy: -46.664 where: short stacking energy: -37.168 Base-Backbone interact. energy: -0.212 local terms energy: -67.615334 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: 0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.350183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.350183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.350183 (E_RNA) where: Base-Base interactions energy: -26.359 where: short stacking energy: -24.061 Base-Backbone interact. energy: -0.134 local terms energy: -81.857535 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -387.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.328486 (E_RNA) where: Base-Base interactions energy: -266.287 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.060 local terms energy: -120.981796 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -387.627724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.627724 (E_RNA) where: Base-Base interactions energy: -270.080 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.290 local terms energy: -117.257062 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -378.656401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.656401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.656401 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -111.568 Base-Backbone interact. energy: -0.011 local terms energy: -115.583226 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -361.346411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.346411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.346411 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.747 local terms energy: -113.931019 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -374.003965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.003965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.003965 (E_RNA) where: Base-Base interactions energy: -253.404 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.011 local terms energy: -120.589240 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.023 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: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -313.353475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.353475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.353475 (E_RNA) where: Base-Base interactions energy: -214.495 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.313 local terms energy: -98.545621 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -209.155839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155839 (E_RNA) where: Base-Base interactions energy: -116.572 where: short stacking energy: -60.741 Base-Backbone interact. energy: -0.375 local terms energy: -92.209187 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -11.667 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -323.655546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.655546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.655546 (E_RNA) where: Base-Base interactions energy: -227.344 where: short stacking energy: -93.855 Base-Backbone interact. energy: 1.199 local terms energy: -97.510910 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -159.466906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.466906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.466906 (E_RNA) where: Base-Base interactions energy: -92.427 where: short stacking energy: -47.916 Base-Backbone interact. energy: 0.142 local terms energy: -67.181863 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -103.667486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.667486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.667486 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -33.474 Base-Backbone interact. energy: -1.443 local terms energy: -63.834287 where: bonds (distance) C4'-P energy: -8.337 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: 0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -388.273350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.273350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.273350 (E_RNA) where: Base-Base interactions energy: -271.793 where: short stacking energy: -119.584 Base-Backbone interact. energy: -0.457 local terms energy: -116.022897 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -17.470 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -384.574060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574060 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -116.430 Base-Backbone interact. energy: 1.052 local terms energy: -126.099928 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -19.429 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: 319 Temperature: 1.000000 Total energy: -369.927313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.927313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.927313 (E_RNA) where: Base-Base interactions energy: -251.023 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.543 local terms energy: -118.362010 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -379.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.089379 (E_RNA) where: Base-Base interactions energy: -263.798 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.001 local terms energy: -115.291057 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -352.974554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.974554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.974554 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.195 local terms energy: -116.736413 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -307.153237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.153237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.153237 (E_RNA) where: Base-Base interactions energy: -200.509 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.668 local terms energy: -105.976296 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -207.194168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.194168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.194168 (E_RNA) where: Base-Base interactions energy: -126.089 where: short stacking energy: -48.212 Base-Backbone interact. energy: 2.371 local terms energy: -83.476472 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -300.498046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.498046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.498046 (E_RNA) where: Base-Base interactions energy: -217.670 where: short stacking energy: -79.930 Base-Backbone interact. energy: -0.051 local terms energy: -82.776935 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -3.582 tors. eta vs tors. theta energy: -23.050 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -122.675556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.675556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.675556 (E_RNA) where: Base-Base interactions energy: -58.323 where: short stacking energy: -57.465 Base-Backbone interact. energy: -0.226 local terms energy: -64.126574 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -1.917 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -8.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -110.171200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.171200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.171200 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -35.872 Base-Backbone interact. energy: -0.709 local terms energy: -64.548041 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -390.083939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.083939 (E_RNA) where: Base-Base interactions energy: -255.708 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.024 local terms energy: -134.351979 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.337 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: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -385.879065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.879065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.879065 (E_RNA) where: Base-Base interactions energy: -260.581 where: short stacking energy: -115.933 Base-Backbone interact. energy: 0.744 local terms energy: -126.042031 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -370.940415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.940415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.940415 (E_RNA) where: Base-Base interactions energy: -248.033 where: short stacking energy: -110.472 Base-Backbone interact. energy: 0.249 local terms energy: -123.156136 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -31.520 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: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -380.106019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.106019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.106019 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.087 local terms energy: -118.008927 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -342.699697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699697 (E_RNA) where: Base-Base interactions energy: -232.456 where: short stacking energy: -98.903 Base-Backbone interact. energy: -0.069 local terms energy: -110.174533 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -321.573491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.573491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.573491 (E_RNA) where: Base-Base interactions energy: -226.387 where: short stacking energy: -93.314 Base-Backbone interact. energy: -1.035 local terms energy: -94.151040 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -315.730025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.730025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730025 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.147 local terms energy: -97.981530 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -201.844324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.844324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844324 (E_RNA) where: Base-Base interactions energy: -121.367 where: short stacking energy: -66.450 Base-Backbone interact. energy: -0.265 local terms energy: -80.212278 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -115.948517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.948517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.948517 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -37.959 Base-Backbone interact. energy: 1.621 local terms energy: -76.646767 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -98.224554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.224554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.224554 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -22.984 Base-Backbone interact. energy: -0.432 local terms energy: -65.802482 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 6.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -386.316563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.316563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.316563 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.052 local terms energy: -127.199735 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -390.559723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559723 (E_RNA) where: Base-Base interactions energy: -269.104 where: short stacking energy: -119.263 Base-Backbone interact. energy: -0.385 local terms energy: -121.070737 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -18.512 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -381.517902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.517902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.517902 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -110.865 Base-Backbone interact. energy: -0.271 local terms energy: -122.459144 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -18.790 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: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -371.420681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.420681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.420681 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.447 local terms energy: -121.983392 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -316.481643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.481643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.481643 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.222 local terms energy: -105.056537 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -26.993 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: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -360.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.692377 (E_RNA) where: Base-Base interactions energy: -246.766 where: short stacking energy: -109.018 Base-Backbone interact. energy: -0.822 local terms energy: -113.104678 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -20.712 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -313.911262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.911262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.911262 (E_RNA) where: Base-Base interactions energy: -215.377 where: short stacking energy: -79.613 Base-Backbone interact. energy: -0.147 local terms energy: -98.386703 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -211.141885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.141885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.141885 (E_RNA) where: Base-Base interactions energy: -130.020 where: short stacking energy: -54.241 Base-Backbone interact. energy: -0.803 local terms energy: -80.319461 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -10.334 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: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -112.543006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.543006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.543006 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -38.229 Base-Backbone interact. energy: 0.101 local terms energy: -67.524108 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -128.431158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.431158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.431158 (E_RNA) where: Base-Base interactions energy: -54.943 where: short stacking energy: -33.196 Base-Backbone interact. energy: -1.107 local terms energy: -72.381840 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -393.622185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622185 (E_RNA) where: Base-Base interactions energy: -261.890 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.003 local terms energy: -131.728798 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -383.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.891189 (E_RNA) where: Base-Base interactions energy: -261.865 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.157 local terms energy: -121.868619 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -374.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.538356 (E_RNA) where: Base-Base interactions energy: -257.778 where: short stacking energy: -114.301 Base-Backbone interact. energy: -0.290 local terms energy: -116.470441 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -371.899729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.899729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899729 (E_RNA) where: Base-Base interactions energy: -245.732 where: short stacking energy: -108.964 Base-Backbone interact. energy: -0.001 local terms energy: -126.166200 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -344.152877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.152877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.152877 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -98.566 Base-Backbone interact. energy: -0.011 local terms energy: -120.524410 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -312.136195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.136195 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.142 local terms energy: -108.580212 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -297.285113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.285113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.285113 (E_RNA) where: Base-Base interactions energy: -196.115 where: short stacking energy: -84.359 Base-Backbone interact. energy: -0.180 local terms energy: -100.990238 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -182.482044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.482044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.482044 (E_RNA) where: Base-Base interactions energy: -102.085 where: short stacking energy: -58.467 Base-Backbone interact. energy: -0.690 local terms energy: -79.706526 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -7.719 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -136.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.836901 (E_RNA) where: Base-Base interactions energy: -59.369 where: short stacking energy: -57.377 Base-Backbone interact. energy: -0.652 local terms energy: -76.816487 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -104.465703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.465703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.465703 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -31.225 Base-Backbone interact. energy: -0.478 local terms energy: -67.591630 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -2.045 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: 323 Temperature: 0.900000 Total energy: -393.524851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.524851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.524851 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -123.609 Base-Backbone interact. energy: 0.425 local terms energy: -124.465181 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -381.423278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.423278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.423278 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.051 local terms energy: -123.580470 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -379.718800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718800 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -121.249 Base-Backbone interact. energy: -0.557 local terms energy: -117.362267 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -385.937906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.937906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.937906 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -115.680 Base-Backbone interact. energy: -1.302 local terms energy: -129.240363 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -36.165 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -359.580109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.580109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.580109 (E_RNA) where: Base-Base interactions energy: -254.118 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.405 local terms energy: -105.057121 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -33.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -305.900402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.900402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.900402 (E_RNA) where: Base-Base interactions energy: -210.085 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.905 local terms energy: -94.910643 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -23.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -309.097628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.097628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.097628 (E_RNA) where: Base-Base interactions energy: -202.664 where: short stacking energy: -86.264 Base-Backbone interact. energy: -0.636 local terms energy: -105.797829 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -16.448 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: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -218.120628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.120628 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.164 local terms energy: -74.559244 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -109.255654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.255654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.255654 (E_RNA) where: Base-Base interactions energy: -43.369 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.727 local terms energy: -65.159802 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -15.231 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -111.896088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.896088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.896088 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -36.289 Base-Backbone interact. energy: -0.438 local terms energy: -67.489209 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: 1.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -391.011898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.011898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.011898 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.172 local terms energy: -127.110687 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -372.239915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.239915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.239915 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.497 local terms energy: -112.121048 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -366.925940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925940 (E_RNA) where: Base-Base interactions energy: -246.181 where: short stacking energy: -109.943 Base-Backbone interact. energy: -0.020 local terms energy: -120.725001 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -32.727 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -368.117286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.117286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.117286 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.415 local terms energy: -124.536929 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -368.405238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.405238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.405238 (E_RNA) where: Base-Base interactions energy: -247.215 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.004 local terms energy: -121.186293 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.298 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -301.745544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.745544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745544 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -88.367 Base-Backbone interact. energy: -0.258 local terms energy: -103.259135 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -295.187964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.187964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.187964 (E_RNA) where: Base-Base interactions energy: -195.102 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.117 local terms energy: -99.968531 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -217.074069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.074069 (E_RNA) where: Base-Base interactions energy: -122.480 where: short stacking energy: -66.219 Base-Backbone interact. energy: -0.270 local terms energy: -94.323615 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -111.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.286256 (E_RNA) where: Base-Base interactions energy: -31.206 where: short stacking energy: -31.206 Base-Backbone interact. energy: -0.801 local terms energy: -79.278741 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -16.865 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.004830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.004830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.004830 (E_RNA) where: Base-Base interactions energy: -43.699 where: short stacking energy: -27.876 Base-Backbone interact. energy: 1.889 local terms energy: -70.194907 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -13.889 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: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -402.099013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.099013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.099013 (E_RNA) where: Base-Base interactions energy: -269.544 where: short stacking energy: -126.796 Base-Backbone interact. energy: -0.061 local terms energy: -132.493760 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -39.699 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -390.493699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.493699 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -109.308 Base-Backbone interact. energy: -1.031 local terms energy: -133.155699 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -378.320380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.320380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.320380 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.002 local terms energy: -114.586284 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -376.280129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.280129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.280129 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.129 local terms energy: -116.597876 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -358.771670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.771670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.771670 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -107.240 Base-Backbone interact. energy: -0.512 local terms energy: -109.135436 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -321.181422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.181422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.181422 (E_RNA) where: Base-Base interactions energy: -208.940 where: short stacking energy: -95.354 Base-Backbone interact. energy: -0.443 local terms energy: -111.798422 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -281.216639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.216639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.216639 (E_RNA) where: Base-Base interactions energy: -188.367 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.723 local terms energy: -92.126828 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -226.973495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.973495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.973495 (E_RNA) where: Base-Base interactions energy: -142.277 where: short stacking energy: -62.280 Base-Backbone interact. energy: 0.013 local terms energy: -84.710099 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -16.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -123.852642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852642 (E_RNA) where: Base-Base interactions energy: -44.398 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.399 local terms energy: -79.055453 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -14.776 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -109.199838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.199838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.199838 (E_RNA) where: Base-Base interactions energy: -35.127 where: short stacking energy: -29.712 Base-Backbone interact. energy: 2.023 local terms energy: -76.096092 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.448 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -385.086540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.086540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.086540 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -117.209 Base-Backbone interact. energy: -0.462 local terms energy: -129.420716 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -384.637954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.637954 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.001 local terms energy: -117.283315 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.696 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -383.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.618302 (E_RNA) where: Base-Base interactions energy: -254.479 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.853 local terms energy: -128.286506 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -374.940504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.940504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940504 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.764 local terms energy: -116.031367 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -374.472803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.472803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.472803 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.790 local terms energy: -110.821504 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -317.700862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700862 (E_RNA) where: Base-Base interactions energy: -209.801 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.180 local terms energy: -107.720016 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -260.152399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.152399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.152399 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -69.449 Base-Backbone interact. energy: -0.120 local terms energy: -74.464875 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -10.515 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -220.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.427644 (E_RNA) where: Base-Base interactions energy: -139.951 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.091 local terms energy: -80.384916 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -11.323 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -118.356533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.356533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.356533 (E_RNA) where: Base-Base interactions energy: -58.311 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.337 local terms energy: -59.708724 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -116.352424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.352424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.352424 (E_RNA) where: Base-Base interactions energy: -48.093 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.209 local terms energy: -68.050078 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -384.386738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.386738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.386738 (E_RNA) where: Base-Base interactions energy: -259.138 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.002 local terms energy: -125.247400 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -382.620385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.620385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.620385 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -114.710 Base-Backbone interact. energy: -0.212 local terms energy: -117.044297 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -380.405540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405540 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.046 local terms energy: -124.458698 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -38.369 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: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -366.632220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632220 (E_RNA) where: Base-Base interactions energy: -249.038 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.001 local terms energy: -117.593723 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -373.466430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.466430 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.066 local terms energy: -112.670812 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -258.453559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.453559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.453559 (E_RNA) where: Base-Base interactions energy: -171.999 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.427 local terms energy: -86.027876 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -307.457087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.457087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.457087 (E_RNA) where: Base-Base interactions energy: -206.748 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.857 local terms energy: -99.851391 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -31.439 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -265.488888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.488888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.488888 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -69.195 Base-Backbone interact. energy: -0.235 local terms energy: -82.839168 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -13.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -113.580918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.580918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.580918 (E_RNA) where: Base-Base interactions energy: -32.951 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.170 local terms energy: -80.459372 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -109.719962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.719962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.719962 (E_RNA) where: Base-Base interactions energy: -45.744 where: short stacking energy: -41.045 Base-Backbone interact. energy: -0.498 local terms energy: -63.478099 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -397.557359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.557359 (E_RNA) where: Base-Base interactions energy: -266.434 where: short stacking energy: -115.906 Base-Backbone interact. energy: -0.015 local terms energy: -131.108025 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.230 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -380.407499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.407499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.407499 (E_RNA) where: Base-Base interactions energy: -257.854 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.161 local terms energy: -122.392778 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -376.264297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.264297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.264297 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -117.738 Base-Backbone interact. energy: -0.711 local terms energy: -124.468732 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -371.900352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.900352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.900352 (E_RNA) where: Base-Base interactions energy: -260.145 where: short stacking energy: -111.061 Base-Backbone interact. energy: -0.911 local terms energy: -110.844201 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -361.818467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.818467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.818467 (E_RNA) where: Base-Base interactions energy: -252.442 where: short stacking energy: -112.957 Base-Backbone interact. energy: -0.062 local terms energy: -109.314389 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -35.075 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: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -238.819554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.819554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.819554 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -63.802 Base-Backbone interact. energy: -2.013 local terms energy: -89.127631 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -344.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.787696 (E_RNA) where: Base-Base interactions energy: -247.499 where: short stacking energy: -109.514 Base-Backbone interact. energy: 0.329 local terms energy: -97.618382 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -13.565 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: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -229.077626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.077626 (E_RNA) where: Base-Base interactions energy: -145.122 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.405 local terms energy: -83.550733 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -113.098882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.098882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.098882 (E_RNA) where: Base-Base interactions energy: -46.655 where: short stacking energy: -26.070 Base-Backbone interact. energy: -0.448 local terms energy: -65.996308 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -107.681509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.681509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.681509 (E_RNA) where: Base-Base interactions energy: -45.662 where: short stacking energy: -36.783 Base-Backbone interact. energy: -0.794 local terms energy: -61.225931 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: 2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -389.965596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.965596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.965596 (E_RNA) where: Base-Base interactions energy: -267.968 where: short stacking energy: -113.520 Base-Backbone interact. energy: 0.635 local terms energy: -122.632985 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -36.391 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: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -391.440669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.440669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440669 (E_RNA) where: Base-Base interactions energy: -266.189 where: short stacking energy: -120.354 Base-Backbone interact. energy: -1.093 local terms energy: -124.158250 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -375.262962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.262962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.262962 (E_RNA) where: Base-Base interactions energy: -248.573 where: short stacking energy: -109.489 Base-Backbone interact. energy: -1.738 local terms energy: -124.951660 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -35.917 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: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -369.864097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.864097 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.020 local terms energy: -125.991274 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -367.003188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.003188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003188 (E_RNA) where: Base-Base interactions energy: -243.012 where: short stacking energy: -110.935 Base-Backbone interact. energy: -0.450 local terms energy: -123.542017 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -359.502410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.502410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.502410 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -110.708 Base-Backbone interact. energy: -1.095 local terms energy: -114.997542 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -221.026595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.026595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.026595 (E_RNA) where: Base-Base interactions energy: -133.545 where: short stacking energy: -61.822 Base-Backbone interact. energy: -0.015 local terms energy: -87.466382 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -219.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.867465 (E_RNA) where: Base-Base interactions energy: -124.521 where: short stacking energy: -62.457 Base-Backbone interact. energy: -1.306 local terms energy: -94.039955 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -128.424896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.424896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.424896 (E_RNA) where: Base-Base interactions energy: -46.593 where: short stacking energy: -47.394 Base-Backbone interact. energy: -1.092 local terms energy: -80.740512 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -106.160853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.160853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.160853 (E_RNA) where: Base-Base interactions energy: -38.055 where: short stacking energy: -30.932 Base-Backbone interact. energy: -0.524 local terms energy: -67.582070 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -396.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.837024 (E_RNA) where: Base-Base interactions energy: -273.813 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.573 local terms energy: -122.451108 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -387.111359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.111359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.111359 (E_RNA) where: Base-Base interactions energy: -264.278 where: short stacking energy: -117.889 Base-Backbone interact. energy: -0.011 local terms energy: -122.822549 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -394.489916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.489916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.489916 (E_RNA) where: Base-Base interactions energy: -272.789 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.281 local terms energy: -121.419886 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -18.858 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -367.869449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.869449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.869449 (E_RNA) where: Base-Base interactions energy: -244.262 where: short stacking energy: -110.361 Base-Backbone interact. energy: -0.002 local terms energy: -123.605841 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -353.323316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.323316 (E_RNA) where: Base-Base interactions energy: -238.316 where: short stacking energy: -98.232 Base-Backbone interact. energy: -0.113 local terms energy: -114.895193 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -344.396425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.396425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.396425 (E_RNA) where: Base-Base interactions energy: -235.105 where: short stacking energy: -101.536 Base-Backbone interact. energy: -0.884 local terms energy: -108.407996 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -217.445159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.445159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445159 (E_RNA) where: Base-Base interactions energy: -134.905 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.354 local terms energy: -82.185920 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -13.793 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -237.981580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.981580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.981580 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -70.516 Base-Backbone interact. energy: -0.313 local terms energy: -89.352088 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -13.117 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -130.804581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804581 (E_RNA) where: Base-Base interactions energy: -55.183 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.840 local terms energy: -74.781520 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -110.773634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.773634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.773634 (E_RNA) where: Base-Base interactions energy: -43.824 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.155 local terms energy: -66.794352 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -12.621 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -2.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -396.221432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.221432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.221432 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.098 local terms energy: -123.661224 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -387.636128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.636128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.636128 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -113.001 Base-Backbone interact. energy: -0.600 local terms energy: -120.369131 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -382.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.475644 (E_RNA) where: Base-Base interactions energy: -264.952 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.470 local terms energy: -117.053478 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.496999 (E_RNA) where: Base-Base interactions energy: -249.808 where: short stacking energy: -112.350 Base-Backbone interact. energy: -0.478 local terms energy: -118.211447 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.438 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: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -356.039577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.039577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.039577 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -105.989 Base-Backbone interact. energy: -0.003 local terms energy: -112.351141 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -347.689630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.689630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.689630 (E_RNA) where: Base-Base interactions energy: -232.917 where: short stacking energy: -106.282 Base-Backbone interact. energy: -0.026 local terms energy: -114.745796 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -33.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -279.614099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.614099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.614099 (E_RNA) where: Base-Base interactions energy: -188.491 where: short stacking energy: -73.593 Base-Backbone interact. energy: -1.444 local terms energy: -89.678760 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -13.439 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -232.170418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.170418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170418 (E_RNA) where: Base-Base interactions energy: -162.564 where: short stacking energy: -58.404 Base-Backbone interact. energy: -0.708 local terms energy: -68.898076 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -10.227 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -9.702 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -103.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.911708 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -37.266 Base-Backbone interact. energy: 0.170 local terms energy: -66.816314 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -1.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.011541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.011541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.011541 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -31.013 Base-Backbone interact. energy: -1.145 local terms energy: -63.590484 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -390.154900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.154900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.154900 (E_RNA) where: Base-Base interactions energy: -261.808 where: short stacking energy: -123.570 Base-Backbone interact. energy: -0.815 local terms energy: -127.532187 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -391.219567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.219567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.219567 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.048 local terms energy: -118.367324 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -388.689984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.689984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.689984 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.018 local terms energy: -123.991486 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -38.770 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -364.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.784088 (E_RNA) where: Base-Base interactions energy: -244.193 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.055 local terms energy: -120.535776 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -360.958100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.958100 (E_RNA) where: Base-Base interactions energy: -247.173 where: short stacking energy: -104.030 Base-Backbone interact. energy: -0.029 local terms energy: -113.755602 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.707 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -346.602055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.602055 (E_RNA) where: Base-Base interactions energy: -246.301 where: short stacking energy: -103.839 Base-Backbone interact. energy: 0.380 local terms energy: -100.680753 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -312.330627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.330627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.330627 (E_RNA) where: Base-Base interactions energy: -211.928 where: short stacking energy: -86.095 Base-Backbone interact. energy: 0.086 local terms energy: -100.488667 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -16.686 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: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -228.410768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.410768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.410768 (E_RNA) where: Base-Base interactions energy: -139.995 where: short stacking energy: -70.656 Base-Backbone interact. energy: -2.988 local terms energy: -85.426999 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -122.460893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.460893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.460893 (E_RNA) where: Base-Base interactions energy: -42.711 where: short stacking energy: -43.011 Base-Backbone interact. energy: -0.127 local terms energy: -79.623016 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -101.980550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.980550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.980550 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -24.681 Base-Backbone interact. energy: 0.166 local terms energy: -63.435273 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: 4.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -388.006502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.006502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.006502 (E_RNA) where: Base-Base interactions energy: -259.431 where: short stacking energy: -122.049 Base-Backbone interact. energy: -0.552 local terms energy: -128.023786 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -393.626420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626420 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.007 local terms energy: -133.495526 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -383.395051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.395051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.395051 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.423 local terms energy: -120.970417 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.782 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: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -383.987946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.987946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.987946 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -114.679 Base-Backbone interact. energy: 0.425 local terms energy: -119.836937 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -367.778630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.778630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.778630 (E_RNA) where: Base-Base interactions energy: -253.762 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.599 local terms energy: -113.417641 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -16.643 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: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -306.210528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.210528 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -88.725 Base-Backbone interact. energy: -0.099 local terms energy: -92.490345 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -9.918 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: 7, replica: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -325.196711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.196711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.196711 (E_RNA) where: Base-Base interactions energy: -210.817 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.100 local terms energy: -114.279649 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -13.331 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -234.968621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.968621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.968621 (E_RNA) where: Base-Base interactions energy: -150.030 where: short stacking energy: -55.724 Base-Backbone interact. energy: -0.266 local terms energy: -84.672798 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -15.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -126.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.983625 (E_RNA) where: Base-Base interactions energy: -48.165 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.346 local terms energy: -78.473318 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -110.406746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.406746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.406746 (E_RNA) where: Base-Base interactions energy: -42.040 where: short stacking energy: -26.439 Base-Backbone interact. energy: -1.415 local terms energy: -66.951676 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -14.640 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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -394.069459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.069459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.069459 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.193 local terms energy: -125.496993 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -400.078821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.078821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.078821 (E_RNA) where: Base-Base interactions energy: -262.324 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.010 local terms energy: -137.744787 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -378.147888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.147888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.147888 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -116.858 Base-Backbone interact. energy: 0.243 local terms energy: -111.951661 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -367.722277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.722277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.722277 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.133 local terms energy: -120.677142 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.632 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -355.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.705756 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -114.638 Base-Backbone interact. energy: 1.378 local terms energy: -105.057671 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -33.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -317.575969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575969 (E_RNA) where: Base-Base interactions energy: -217.471 where: short stacking energy: -89.370 Base-Backbone interact. energy: -1.522 local terms energy: -98.583022 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -343.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.417540 (E_RNA) where: Base-Base interactions energy: -225.158 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.625 local terms energy: -117.634401 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -280.063633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.063633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.063633 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -80.203 Base-Backbone interact. energy: -0.191 local terms energy: -94.753252 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -113.194018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.194018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.194018 (E_RNA) where: Base-Base interactions energy: -41.366 where: short stacking energy: -34.185 Base-Backbone interact. energy: -0.555 local terms energy: -71.273311 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -3.093 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.997466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.997466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.997466 (E_RNA) where: Base-Base interactions energy: -48.639 where: short stacking energy: -48.639 Base-Backbone interact. energy: -1.144 local terms energy: -58.214339 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -396.765994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.765994 (E_RNA) where: Base-Base interactions energy: -271.511 where: short stacking energy: -125.311 Base-Backbone interact. energy: -0.038 local terms energy: -125.216694 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -389.719657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.719657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.719657 (E_RNA) where: Base-Base interactions energy: -271.301 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.558 local terms energy: -117.860594 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -382.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.353237 (E_RNA) where: Base-Base interactions energy: -261.177 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.738 local terms energy: -120.437647 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -385.029820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029820 (E_RNA) where: Base-Base interactions energy: -251.865 where: short stacking energy: -112.198 Base-Backbone interact. energy: 0.296 local terms energy: -133.461255 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.279 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -362.889143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.889143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.889143 (E_RNA) where: Base-Base interactions energy: -245.696 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.035 local terms energy: -117.158570 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -349.210284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.210284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.210284 (E_RNA) where: Base-Base interactions energy: -235.753 where: short stacking energy: -102.367 Base-Backbone interact. energy: -0.011 local terms energy: -113.446899 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -14.122 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -312.982296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.982296 (E_RNA) where: Base-Base interactions energy: -216.907 where: short stacking energy: -86.929 Base-Backbone interact. energy: -0.076 local terms energy: -95.998866 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -274.938121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.938121 (E_RNA) where: Base-Base interactions energy: -181.405 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.937 local terms energy: -92.595806 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -20.022 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: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -130.579593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.579593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.579593 (E_RNA) where: Base-Base interactions energy: -51.345 where: short stacking energy: -29.877 Base-Backbone interact. energy: -1.699 local terms energy: -77.535852 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -100.633916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.633916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.633916 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.435 local terms energy: -57.754110 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: 3.314 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: 336 Temperature: 0.900000 Total energy: -393.594635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.594635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.594635 (E_RNA) where: Base-Base interactions energy: -266.154 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.024 local terms energy: -127.416529 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -393.246882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.246882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.246882 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.050 local terms energy: -128.784221 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -376.938554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.938554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.938554 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.001 local terms energy: -117.020725 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -377.514215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.514215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.514215 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -117.075 Base-Backbone interact. energy: -1.168 local terms energy: -114.706001 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -32.933 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -363.317223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317223 (E_RNA) where: Base-Base interactions energy: -248.217 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.758 local terms energy: -114.342996 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -365.850234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850234 (E_RNA) where: Base-Base interactions energy: -252.462 where: short stacking energy: -110.801 Base-Backbone interact. energy: 0.019 local terms energy: -113.406901 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -309.449010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.449010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.449010 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -82.301 Base-Backbone interact. energy: -1.370 local terms energy: -99.508168 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -301.644817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.644817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.644817 (E_RNA) where: Base-Base interactions energy: -196.993 where: short stacking energy: -83.166 Base-Backbone interact. energy: -0.248 local terms energy: -104.404122 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -24.749 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: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -129.258929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.258929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.258929 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -44.975 Base-Backbone interact. energy: 2.245 local terms energy: -64.758995 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -3.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -104.427907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.427907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.427907 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.179 local terms energy: -60.547886 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -395.225413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.225413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.225413 (E_RNA) where: Base-Base interactions energy: -263.005 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.042 local terms energy: -132.177944 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -381.360834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.360834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360834 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.283 local terms energy: -120.561571 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -377.861198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.861198 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.032 local terms energy: -120.124884 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -36.696 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -371.941686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.941686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.941686 (E_RNA) where: Base-Base interactions energy: -248.174 where: short stacking energy: -111.999 Base-Backbone interact. energy: -0.003 local terms energy: -123.764663 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -364.859698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.859698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.859698 (E_RNA) where: Base-Base interactions energy: -239.797 where: short stacking energy: -110.450 Base-Backbone interact. energy: -0.098 local terms energy: -124.964535 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -35.896 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -363.121270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.121270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121270 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -108.604 Base-Backbone interact. energy: -0.166 local terms energy: -117.711779 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -301.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.905831 (E_RNA) where: Base-Base interactions energy: -208.585 where: short stacking energy: -81.510 Base-Backbone interact. energy: -1.070 local terms energy: -92.250388 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -227.982854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.982854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.982854 (E_RNA) where: Base-Base interactions energy: -142.221 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.365 local terms energy: -85.397103 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -12.500 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: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -119.037829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.037829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037829 (E_RNA) where: Base-Base interactions energy: -44.910 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.882 local terms energy: -73.245617 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -123.432454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.432454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.432454 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -51.705 Base-Backbone interact. energy: 0.636 local terms energy: -72.363946 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -398.487683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.487683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.487683 (E_RNA) where: Base-Base interactions energy: -269.492 where: short stacking energy: -124.415 Base-Backbone interact. energy: -0.001 local terms energy: -128.995162 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -384.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.917113 (E_RNA) where: Base-Base interactions energy: -261.839 where: short stacking energy: -118.493 Base-Backbone interact. energy: 0.444 local terms energy: -123.522768 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -380.010315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.010315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.010315 (E_RNA) where: Base-Base interactions energy: -253.052 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.013 local terms energy: -126.945309 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -367.518573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.518573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.518573 (E_RNA) where: Base-Base interactions energy: -250.698 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.018 local terms energy: -116.802533 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -366.211998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.211998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.211998 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.197 local terms energy: -108.407056 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -363.334673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.334673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.334673 (E_RNA) where: Base-Base interactions energy: -250.476 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.027 local terms energy: -112.831983 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -282.980454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.980454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.980454 (E_RNA) where: Base-Base interactions energy: -190.588 where: short stacking energy: -80.232 Base-Backbone interact. energy: -0.262 local terms energy: -92.129843 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -19.019 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -266.729417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.729417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.729417 (E_RNA) where: Base-Base interactions energy: -183.889 where: short stacking energy: -76.788 Base-Backbone interact. energy: -0.302 local terms energy: -82.538727 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -14.690 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -117.692954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692954 (E_RNA) where: Base-Base interactions energy: -53.061 where: short stacking energy: -42.661 Base-Backbone interact. energy: 1.849 local terms energy: -66.480920 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -7.394 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -102.774961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.774961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.774961 (E_RNA) where: Base-Base interactions energy: -31.842 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.286 local terms energy: -70.646503 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.666466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.666466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.666466 (E_RNA) where: Base-Base interactions energy: -271.826 where: short stacking energy: -121.458 Base-Backbone interact. energy: -1.272 local terms energy: -124.568241 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -383.811180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.811180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.811180 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.300 local terms energy: -123.437903 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.377 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: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -377.906164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.906164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.906164 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.019 local terms energy: -125.655120 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -33.495 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -373.953961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953961 (E_RNA) where: Base-Base interactions energy: -250.144 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.024 local terms energy: -123.785588 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.471 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -358.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.148672 (E_RNA) where: Base-Base interactions energy: -245.395 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.001 local terms energy: -112.751998 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -373.514821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.514821 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -116.930 Base-Backbone interact. energy: -0.097 local terms energy: -116.806616 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -286.377353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.377353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.377353 (E_RNA) where: Base-Base interactions energy: -192.749 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.359 local terms energy: -93.269027 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -23.383 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: 339 Temperature: 1.250000 Total energy: -267.557736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.557736 (E_RNA) where: Base-Base interactions energy: -176.844 where: short stacking energy: -73.180 Base-Backbone interact. energy: -0.441 local terms energy: -90.272839 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -21.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -112.793339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.793339 (E_RNA) where: Base-Base interactions energy: -38.972 where: short stacking energy: -32.489 Base-Backbone interact. energy: -0.269 local terms energy: -73.552738 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -112.393785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.393785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.393785 (E_RNA) where: Base-Base interactions energy: -36.469 where: short stacking energy: -31.498 Base-Backbone interact. energy: -0.238 local terms energy: -75.687064 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -389.910004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.910004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910004 (E_RNA) where: Base-Base interactions energy: -262.509 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.393 local terms energy: -127.007740 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -38.397 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: 340 Temperature: 0.950000 Total energy: -398.202028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.202028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.202028 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.005 local terms energy: -127.183003 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -39.105 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -382.043175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.043175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.043175 (E_RNA) where: Base-Base interactions energy: -256.486 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.071 local terms energy: -125.485845 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -374.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.522678 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.001 local terms energy: -110.464609 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -358.962350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.962350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.962350 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.309 local terms energy: -113.565754 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.078 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -359.896988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.896988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.896988 (E_RNA) where: Base-Base interactions energy: -245.136 where: short stacking energy: -108.923 Base-Backbone interact. energy: -1.158 local terms energy: -113.602819 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -298.506552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.506552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.506552 (E_RNA) where: Base-Base interactions energy: -188.886 where: short stacking energy: -85.073 Base-Backbone interact. energy: -0.000 local terms energy: -109.620409 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -24.506 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: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -262.015888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.015888 (E_RNA) where: Base-Base interactions energy: -194.159 where: short stacking energy: -71.103 Base-Backbone interact. energy: 1.836 local terms energy: -69.693099 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -19.254 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -123.217511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.217511 (E_RNA) where: Base-Base interactions energy: -43.488 where: short stacking energy: -33.358 Base-Backbone interact. energy: -1.283 local terms energy: -78.446794 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -142.928308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.928308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.928308 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.424 local terms energy: -71.871671 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.866088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.866088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.866088 (E_RNA) where: Base-Base interactions energy: -266.234 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.650 local terms energy: -123.982415 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -387.988158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.988158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.988158 (E_RNA) where: Base-Base interactions energy: -263.061 where: short stacking energy: -120.300 Base-Backbone interact. energy: -0.002 local terms energy: -124.924772 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -37.097 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -367.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.554709 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.019 local terms energy: -116.729138 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -378.957478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.957478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.957478 (E_RNA) where: Base-Base interactions energy: -258.777 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.005 local terms energy: -120.176004 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -378.277758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.277758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.277758 (E_RNA) where: Base-Base interactions energy: -250.886 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.338 local terms energy: -127.053979 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -350.091138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.091138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.091138 (E_RNA) where: Base-Base interactions energy: -238.650 where: short stacking energy: -101.734 Base-Backbone interact. energy: -1.351 local terms energy: -110.089972 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -308.488613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.488613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.488613 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.820 local terms energy: -96.942720 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -22.618 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: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -251.585548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.585548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.585548 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.578 local terms energy: -79.306759 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -129.634496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.634496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.634496 (E_RNA) where: Base-Base interactions energy: -54.957 where: short stacking energy: -37.112 Base-Backbone interact. energy: 0.234 local terms energy: -74.911178 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -118.259243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.259243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.259243 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -23.627 Base-Backbone interact. energy: -0.353 local terms energy: -70.854580 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -392.574698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574698 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.024 local terms energy: -131.600921 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -397.437296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.437296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.437296 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -121.870 Base-Backbone interact. energy: -1.506 local terms energy: -126.360000 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.404 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: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -369.501261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.501261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.501261 (E_RNA) where: Base-Base interactions energy: -246.645 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.163 local terms energy: -122.692842 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.088 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -369.153965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.153965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.153965 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -111.206 Base-Backbone interact. energy: -0.591 local terms energy: -119.927062 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -365.885653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.885653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.885653 (E_RNA) where: Base-Base interactions energy: -240.575 where: short stacking energy: -104.091 Base-Backbone interact. energy: -0.290 local terms energy: -125.021321 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -349.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.568496 (E_RNA) where: Base-Base interactions energy: -235.758 where: short stacking energy: -100.119 Base-Backbone interact. energy: -0.608 local terms energy: -113.202814 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -311.260725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.260725 (E_RNA) where: Base-Base interactions energy: -208.883 where: short stacking energy: -90.653 Base-Backbone interact. energy: -0.069 local terms energy: -102.308508 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -253.072175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.072175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.072175 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -77.098 Base-Backbone interact. energy: -0.529 local terms energy: -75.982811 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -10.150 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -143.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.680116 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.840 local terms energy: -77.460440 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -103.805594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.805594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.805594 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -30.109 Base-Backbone interact. energy: -0.581 local terms energy: -66.451927 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -394.379004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.379004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.379004 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.440 local terms energy: -129.682402 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -382.033981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.033981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.033981 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.288 local terms energy: -125.900041 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -386.877997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.877997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.877997 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -118.586 Base-Backbone interact. energy: -0.016 local terms energy: -117.378088 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.418 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -370.414257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.414257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.414257 (E_RNA) where: Base-Base interactions energy: -250.332 where: short stacking energy: -111.579 Base-Backbone interact. energy: -0.139 local terms energy: -119.942445 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -364.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.995714 (E_RNA) where: Base-Base interactions energy: -247.924 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.353 local terms energy: -116.719379 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -355.561720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.561720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.561720 (E_RNA) where: Base-Base interactions energy: -248.197 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.056 local terms energy: -107.309599 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -37.829 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: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -302.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.006841 (E_RNA) where: Base-Base interactions energy: -197.231 where: short stacking energy: -84.593 Base-Backbone interact. energy: -0.166 local terms energy: -104.609665 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -248.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.635037 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.713 local terms energy: -90.939205 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -14.276 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -121.235954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.235954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.235954 (E_RNA) where: Base-Base interactions energy: -47.463 where: short stacking energy: -43.116 Base-Backbone interact. energy: -2.053 local terms energy: -71.719791 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -107.397655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.397655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.397655 (E_RNA) where: Base-Base interactions energy: -35.001 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.134 local terms energy: -72.263272 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -0.264 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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -395.604272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.604272 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -117.918 Base-Backbone interact. energy: -1.099 local terms energy: -128.985846 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -39.129 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: 344 Temperature: 0.950000 Total energy: -391.300481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300481 (E_RNA) where: Base-Base interactions energy: -261.462 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.593 local terms energy: -129.245393 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -376.690847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.690847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.690847 (E_RNA) where: Base-Base interactions energy: -254.691 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.002 local terms energy: -121.997380 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.468 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: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -357.810631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.810631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.810631 (E_RNA) where: Base-Base interactions energy: -241.622 where: short stacking energy: -113.385 Base-Backbone interact. energy: 1.017 local terms energy: -117.206109 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -357.273543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.273543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.273543 (E_RNA) where: Base-Base interactions energy: -236.945 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.427 local terms energy: -119.901773 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -361.256251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256251 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -110.608 Base-Backbone interact. energy: -0.369 local terms energy: -108.615945 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -18.552 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -302.207497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.207497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.207497 (E_RNA) where: Base-Base interactions energy: -195.950 where: short stacking energy: -83.112 Base-Backbone interact. energy: -0.187 local terms energy: -106.070674 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -256.479191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.479191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.479191 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.453 local terms energy: -95.578742 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -117.913375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.913375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.913375 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -36.179 Base-Backbone interact. energy: -1.105 local terms energy: -70.124696 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -5.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -111.591355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591355 (E_RNA) where: Base-Base interactions energy: -48.215 where: short stacking energy: -33.188 Base-Backbone interact. energy: -0.573 local terms energy: -62.803823 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -399.147350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.147350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.147350 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.535 local terms energy: -127.274216 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.795 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -373.096163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.096163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.096163 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -113.930 Base-Backbone interact. energy: 2.174 local terms energy: -123.293228 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.401 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: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -368.033187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033187 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.281 local terms energy: -111.176027 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -364.524029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.524029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.524029 (E_RNA) where: Base-Base interactions energy: -249.650 where: short stacking energy: -109.482 Base-Backbone interact. energy: -0.087 local terms energy: -114.786438 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -357.620254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.620254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.620254 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -97.679 Base-Backbone interact. energy: -0.165 local terms energy: -124.134379 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -31.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -352.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.067707 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -100.256 Base-Backbone interact. energy: -0.858 local terms energy: -111.373038 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -296.063535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.063535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.063535 (E_RNA) where: Base-Base interactions energy: -194.173 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.154 local terms energy: -101.736607 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -298.128084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.128084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.128084 (E_RNA) where: Base-Base interactions energy: -206.882 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.445 local terms energy: -90.801097 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -122.511805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.511805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511805 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -35.483 Base-Backbone interact. energy: 0.464 local terms energy: -77.037670 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -109.687405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687405 (E_RNA) where: Base-Base interactions energy: -44.057 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.196 local terms energy: -65.434235 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -396.014067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.014067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014067 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.446 local terms energy: -128.487591 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -20.624 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: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -385.366564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.366564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.366564 (E_RNA) where: Base-Base interactions energy: -263.740 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.001 local terms energy: -121.625575 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -19.595 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -387.428500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428500 (E_RNA) where: Base-Base interactions energy: -258.506 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.022 local terms energy: -128.899605 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -368.374446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.374446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.374446 (E_RNA) where: Base-Base interactions energy: -256.807 where: short stacking energy: -112.733 Base-Backbone interact. energy: -0.793 local terms energy: -110.774877 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -352.433401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.433401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.433401 (E_RNA) where: Base-Base interactions energy: -251.772 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.456 local terms energy: -100.205590 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -363.834727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.834727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.834727 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.016 local terms energy: -104.265543 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -11.262 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: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -287.493829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.493829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.493829 (E_RNA) where: Base-Base interactions energy: -189.273 where: short stacking energy: -72.336 Base-Backbone interact. energy: -0.417 local terms energy: -97.804072 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -24.646 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -293.726971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.726971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.726971 (E_RNA) where: Base-Base interactions energy: -202.077 where: short stacking energy: -84.162 Base-Backbone interact. energy: -0.755 local terms energy: -90.894417 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -117.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.730834 (E_RNA) where: Base-Base interactions energy: -52.259 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.398 local terms energy: -65.073698 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -16.263 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -101.284540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.284540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.284540 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -28.319 Base-Backbone interact. energy: 1.792 local terms energy: -66.283998 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: 4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -397.851428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.851428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.851428 (E_RNA) where: Base-Base interactions energy: -270.370 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.001 local terms energy: -127.480739 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -18.962 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: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -390.743547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.743547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743547 (E_RNA) where: Base-Base interactions energy: -267.809 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.003 local terms energy: -122.931251 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -396.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.665264 (E_RNA) where: Base-Base interactions energy: -273.934 where: short stacking energy: -126.104 Base-Backbone interact. energy: -0.632 local terms energy: -122.099466 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -370.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.039865 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.009 local terms energy: -116.597560 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -362.156491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.156491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.156491 (E_RNA) where: Base-Base interactions energy: -248.411 where: short stacking energy: -114.787 Base-Backbone interact. energy: 3.077 local terms energy: -116.821770 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.321 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -298.672068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.672068 (E_RNA) where: Base-Base interactions energy: -199.770 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.227 local terms energy: -98.675433 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -11.373 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -352.925281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.925281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.925281 (E_RNA) where: Base-Base interactions energy: -236.513 where: short stacking energy: -104.793 Base-Backbone interact. energy: 0.305 local terms energy: -116.716860 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -305.874749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.874749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.874749 (E_RNA) where: Base-Base interactions energy: -216.653 where: short stacking energy: -85.189 Base-Backbone interact. energy: 1.747 local terms energy: -90.969052 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -114.452876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.452876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.452876 (E_RNA) where: Base-Base interactions energy: -45.249 where: short stacking energy: -44.499 Base-Backbone interact. energy: -0.240 local terms energy: -68.964150 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.019 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -122.176556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.176556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.176556 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -38.134 Base-Backbone interact. energy: -2.010 local terms energy: -73.872830 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.267262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.267262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.267262 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.002 local terms energy: -129.779168 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -393.248922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.248922 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -119.013 Base-Backbone interact. energy: -1.082 local terms energy: -126.779176 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -375.420175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.420175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.420175 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -112.247 Base-Backbone interact. energy: 0.631 local terms energy: -118.800032 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -374.037983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.037983 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.000 local terms energy: -115.439398 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -356.873792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.873792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.873792 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.016 local terms energy: -112.620625 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -30.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -307.045699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.045699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.045699 (E_RNA) where: Base-Base interactions energy: -203.665 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.209 local terms energy: -103.172538 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -345.626658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.626658 (E_RNA) where: Base-Base interactions energy: -231.618 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.163 local terms energy: -113.846364 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -306.949311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.949311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.949311 (E_RNA) where: Base-Base interactions energy: -203.010 where: short stacking energy: -82.490 Base-Backbone interact. energy: -1.147 local terms energy: -102.792941 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -115.373145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.373145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.373145 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.211 local terms energy: -72.024694 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.477 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: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -99.316979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.316979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.316979 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.519 local terms energy: -55.826087 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -9.069 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: 0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -395.165711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.165711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165711 (E_RNA) where: Base-Base interactions energy: -270.500 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.577 local terms energy: -124.088324 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -385.967790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.967790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967790 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -113.431 Base-Backbone interact. energy: -1.069 local terms energy: -123.712420 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -380.553937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553937 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -113.249 Base-Backbone interact. energy: -0.478 local terms energy: -119.321244 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -373.876672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.876672 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.037 local terms energy: -118.338395 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -364.577304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577304 (E_RNA) where: Base-Base interactions energy: -240.112 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.042 local terms energy: -124.423389 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -368.836835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.836835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.836835 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -106.012 Base-Backbone interact. energy: -0.250 local terms energy: -122.199559 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -315.248318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.248318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.248318 (E_RNA) where: Base-Base interactions energy: -209.892 where: short stacking energy: -84.975 Base-Backbone interact. energy: -0.483 local terms energy: -104.873356 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -309.695751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.695751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.695751 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -90.332 Base-Backbone interact. energy: 3.423 local terms energy: -95.527001 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -29.520 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: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -119.036799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.036799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.036799 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -37.583 Base-Backbone interact. energy: 0.368 local terms energy: -76.774387 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -111.183040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.183040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.183040 (E_RNA) where: Base-Base interactions energy: -52.902 where: short stacking energy: -42.122 Base-Backbone interact. energy: 4.045 local terms energy: -62.325947 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -0.211 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -395.636470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.636470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.636470 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -128.023 Base-Backbone interact. energy: -0.706 local terms energy: -127.620518 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -386.962750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962750 (E_RNA) where: Base-Base interactions energy: -265.285 where: short stacking energy: -120.425 Base-Backbone interact. energy: -1.444 local terms energy: -120.233560 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -36.005 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -380.390962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390962 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.096 local terms energy: -119.772754 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -13.479 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -358.409073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.409073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.409073 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.015 local terms energy: -113.035217 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -358.457613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.457613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.457613 (E_RNA) where: Base-Base interactions energy: -245.424 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.013 local terms energy: -113.020387 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -342.518150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.518150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.518150 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.004 local terms energy: -116.152144 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -307.352028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.352028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.352028 (E_RNA) where: Base-Base interactions energy: -211.284 where: short stacking energy: -91.664 Base-Backbone interact. energy: -0.081 local terms energy: -95.986534 where: bonds (distance) C4'-P energy: -8.343 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.848 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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -301.448425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.448425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.448425 (E_RNA) where: Base-Base interactions energy: -206.181 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.254 local terms energy: -95.013984 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -106.884553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884553 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -29.739 Base-Backbone interact. energy: -0.215 local terms energy: -76.930471 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -119.033121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.033121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.033121 (E_RNA) where: Base-Base interactions energy: -48.574 where: short stacking energy: -34.471 Base-Backbone interact. energy: 1.161 local terms energy: -71.619783 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: 7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -398.088187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.088187 (E_RNA) where: Base-Base interactions energy: -268.336 where: short stacking energy: -125.935 Base-Backbone interact. energy: -0.804 local terms energy: -128.948085 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -380.346240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346240 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -100.534 Base-Backbone interact. energy: -0.049 local terms energy: -123.989649 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -383.460326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.460326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.460326 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.003 local terms energy: -120.658367 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -369.063337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.063337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.063337 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -112.172 Base-Backbone interact. energy: 0.076 local terms energy: -117.587378 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -13.016 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: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -346.602486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.602486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.602486 (E_RNA) where: Base-Base interactions energy: -241.753 where: short stacking energy: -100.866 Base-Backbone interact. energy: 0.191 local terms energy: -105.041113 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -27.950 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: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -311.485639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.485639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.485639 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.555 local terms energy: -91.392639 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -306.784590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.784590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.784590 (E_RNA) where: Base-Base interactions energy: -198.117 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.216 local terms energy: -108.451587 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -310.018433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.018433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.018433 (E_RNA) where: Base-Base interactions energy: -206.060 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.183 local terms energy: -103.774950 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.996570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.996570 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.144 local terms energy: -70.261514 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -100.981830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.981830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.981830 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -35.744 Base-Backbone interact. energy: 0.012 local terms energy: -62.307812 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -395.383069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383069 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.585 local terms energy: -132.620373 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.813 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -389.859112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.859112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.859112 (E_RNA) where: Base-Base interactions energy: -268.098 where: short stacking energy: -124.167 Base-Backbone interact. energy: -0.544 local terms energy: -121.217324 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -378.431546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.431546 (E_RNA) where: Base-Base interactions energy: -260.651 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.035 local terms energy: -117.745734 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -362.506098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.506098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.506098 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.164 local terms energy: -107.532643 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -323.414329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.414329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.414329 (E_RNA) where: Base-Base interactions energy: -215.563 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.032 local terms energy: -107.819259 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -23.551 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -353.990232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990232 (E_RNA) where: Base-Base interactions energy: -242.430 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.585 local terms energy: -110.975688 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -344.049049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.049049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.049049 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -98.420 Base-Backbone interact. energy: -1.681 local terms energy: -113.135862 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.711 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -291.432675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.432675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.432675 (E_RNA) where: Base-Base interactions energy: -199.362 where: short stacking energy: -75.205 Base-Backbone interact. energy: -1.300 local terms energy: -90.770571 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -123.857939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.857939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.857939 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.286 local terms energy: -70.298670 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -9.655 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -108.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.788319 (E_RNA) where: Base-Base interactions energy: -30.929 where: short stacking energy: -25.299 Base-Backbone interact. energy: -0.015 local terms energy: -77.844309 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -4.781 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.824342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.824342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824342 (E_RNA) where: Base-Base interactions energy: -269.673 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.104 local terms energy: -125.047748 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.359 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: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -377.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064173 (E_RNA) where: Base-Base interactions energy: -253.565 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.251 local terms energy: -123.248018 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -13.418 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: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -384.585856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585856 (E_RNA) where: Base-Base interactions energy: -257.744 where: short stacking energy: -107.514 Base-Backbone interact. energy: -0.840 local terms energy: -126.002523 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -366.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.153646 (E_RNA) where: Base-Base interactions energy: -253.634 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.395 local terms energy: -112.124579 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -308.802585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.802585 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.030 local terms energy: -94.355459 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -361.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.729513 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -105.590 Base-Backbone interact. energy: -0.006 local terms energy: -119.106352 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -310.209630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.209630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.209630 (E_RNA) where: Base-Base interactions energy: -218.965 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.003 local terms energy: -91.241912 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -11.814 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: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -294.811940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.811940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.811940 (E_RNA) where: Base-Base interactions energy: -200.143 where: short stacking energy: -88.565 Base-Backbone interact. energy: 1.200 local terms energy: -95.868612 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -24.112 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: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -107.528711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.528711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.528711 (E_RNA) where: Base-Base interactions energy: -39.765 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.177 local terms energy: -67.587158 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -11.103 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -108.329450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.329450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.329450 (E_RNA) where: Base-Base interactions energy: -43.413 where: short stacking energy: -40.483 Base-Backbone interact. energy: -1.164 local terms energy: -63.752525 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -0.022 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: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -395.282853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.282853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.282853 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.002 local terms energy: -124.530669 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -382.711171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.711171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.711171 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.253 local terms energy: -117.193593 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -32.686 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: 354 Temperature: 1.000000 Total energy: -374.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.245381 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.122 local terms energy: -118.368389 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -29.460 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -362.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.066114 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.198 local terms energy: -116.039803 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -370.962411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.962411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.962411 (E_RNA) where: Base-Base interactions energy: -252.535 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.072 local terms energy: -118.354555 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -33.080 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: 354 Temperature: 1.150000 Total energy: -321.605561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.605561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.605561 (E_RNA) where: Base-Base interactions energy: -212.430 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.012 local terms energy: -109.163586 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -27.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -308.246150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.246150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.246150 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -87.321 Base-Backbone interact. energy: -0.033 local terms energy: -104.882884 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -292.835398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.835398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.835398 (E_RNA) where: Base-Base interactions energy: -196.768 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.014 local terms energy: -96.053250 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -26.739 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -126.639701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.639701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.639701 (E_RNA) where: Base-Base interactions energy: -61.072 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.604 local terms energy: -64.963651 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -16.964 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: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -115.735062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.735062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.735062 (E_RNA) where: Base-Base interactions energy: -41.902 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.178 local terms energy: -73.654769 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -9.683 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: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -392.126727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.126727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.126727 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.790 local terms energy: -129.959855 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -19.836 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: 355 Temperature: 0.950000 Total energy: -390.316275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.316275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316275 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -120.769 Base-Backbone interact. energy: -0.560 local terms energy: -124.900344 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -20.718 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -364.248543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.248543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.248543 (E_RNA) where: Base-Base interactions energy: -254.781 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.002 local terms energy: -109.465011 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -365.150371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.150371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.150371 (E_RNA) where: Base-Base interactions energy: -254.028 where: short stacking energy: -115.606 Base-Backbone interact. energy: -0.404 local terms energy: -110.718573 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -35.967 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: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -363.910430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.910430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.910430 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -112.319 Base-Backbone interact. energy: -0.003 local terms energy: -114.669807 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -307.765921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.765921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.765921 (E_RNA) where: Base-Base interactions energy: -201.102 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.714 local terms energy: -105.950046 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -304.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.271416 (E_RNA) where: Base-Base interactions energy: -201.841 where: short stacking energy: -81.082 Base-Backbone interact. energy: 0.745 local terms energy: -103.175132 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -17.546 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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -291.191106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.191106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.191106 (E_RNA) where: Base-Base interactions energy: -193.474 where: short stacking energy: -83.736 Base-Backbone interact. energy: -0.184 local terms energy: -97.533743 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -22.776 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: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -108.019046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.019046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.019046 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -38.730 Base-Backbone interact. energy: 1.659 local terms energy: -58.440738 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -6.405 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -108.374495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.374495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.374495 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -20.941 Base-Backbone interact. energy: -0.053 local terms energy: -69.892925 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -385.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.721619 (E_RNA) where: Base-Base interactions energy: -256.522 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.327 local terms energy: -128.872250 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -387.586545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.586545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.586545 (E_RNA) where: Base-Base interactions energy: -273.255 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.005 local terms energy: -114.325855 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -373.262982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.262982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262982 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.026 local terms energy: -111.116545 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.156 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -374.789697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.789697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.789697 (E_RNA) where: Base-Base interactions energy: -257.633 where: short stacking energy: -110.335 Base-Backbone interact. energy: -0.839 local terms energy: -116.318160 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -357.025615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.025615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.025615 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -114.043 Base-Backbone interact. energy: 0.504 local terms energy: -107.223584 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -306.474368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.474368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.474368 (E_RNA) where: Base-Base interactions energy: -201.339 where: short stacking energy: -86.635 Base-Backbone interact. energy: -0.564 local terms energy: -104.571489 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -340.446210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.446210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.446210 (E_RNA) where: Base-Base interactions energy: -221.381 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.880 local terms energy: -118.185344 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -292.374151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.374151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.374151 (E_RNA) where: Base-Base interactions energy: -191.542 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.942 local terms energy: -99.890681 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -22.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -136.189510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.189510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.189510 (E_RNA) where: Base-Base interactions energy: -64.059 where: short stacking energy: -45.591 Base-Backbone interact. energy: -0.241 local terms energy: -71.889812 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -114.563966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.563966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.563966 (E_RNA) where: Base-Base interactions energy: -45.331 where: short stacking energy: -30.000 Base-Backbone interact. energy: -0.396 local terms energy: -68.836662 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -392.349379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349379 (E_RNA) where: Base-Base interactions energy: -267.497 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.638 local terms energy: -124.214096 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.735 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.023321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.023321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.023321 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.586 local terms energy: -124.104846 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -381.934405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934405 (E_RNA) where: Base-Base interactions energy: -264.254 where: short stacking energy: -122.746 Base-Backbone interact. energy: -0.731 local terms energy: -116.949820 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -13.356 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: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -366.816675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.816675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.816675 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.113 local terms energy: -114.815559 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -32.523 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -357.576566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576566 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -110.505 Base-Backbone interact. energy: -1.657 local terms energy: -109.548320 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -33.753 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: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -355.904875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.904875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.904875 (E_RNA) where: Base-Base interactions energy: -240.549 where: short stacking energy: -101.822 Base-Backbone interact. energy: -0.581 local terms energy: -114.774146 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -17.811 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -320.038309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.038309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.038309 (E_RNA) where: Base-Base interactions energy: -220.438 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.447 local terms energy: -99.153339 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -22.120 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -299.089750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.089750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.089750 (E_RNA) where: Base-Base interactions energy: -194.989 where: short stacking energy: -79.565 Base-Backbone interact. energy: -0.140 local terms energy: -103.960355 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -129.608409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.608409 (E_RNA) where: Base-Base interactions energy: -50.979 where: short stacking energy: -38.260 Base-Backbone interact. energy: -0.071 local terms energy: -78.558550 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -114.012193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.012193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.012193 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -31.553 Base-Backbone interact. energy: -0.116 local terms energy: -82.343062 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.859 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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -391.714556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.714556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714556 (E_RNA) where: Base-Base interactions energy: -272.145 where: short stacking energy: -125.431 Base-Backbone interact. energy: -0.008 local terms energy: -119.560672 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -33.735 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -382.584204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584204 (E_RNA) where: Base-Base interactions energy: -262.212 where: short stacking energy: -109.949 Base-Backbone interact. energy: -1.255 local terms energy: -119.117173 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -379.248735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.248735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.248735 (E_RNA) where: Base-Base interactions energy: -253.672 where: short stacking energy: -114.561 Base-Backbone interact. energy: -2.412 local terms energy: -123.165154 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -369.801053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.801053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.801053 (E_RNA) where: Base-Base interactions energy: -251.623 where: short stacking energy: -114.691 Base-Backbone interact. energy: -0.846 local terms energy: -117.332209 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -369.361601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.361601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.361601 (E_RNA) where: Base-Base interactions energy: -254.102 where: short stacking energy: -114.715 Base-Backbone interact. energy: -0.009 local terms energy: -115.250444 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -339.449623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.449623 (E_RNA) where: Base-Base interactions energy: -234.695 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.112 local terms energy: -104.643136 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -25.700 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -304.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.967245 (E_RNA) where: Base-Base interactions energy: -206.645 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.683 local terms energy: -97.639613 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -314.578227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.578227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.578227 (E_RNA) where: Base-Base interactions energy: -212.497 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.035 local terms energy: -102.046590 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.323 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: 358 Temperature: 1.300000 Total energy: -109.205721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.205721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.205721 (E_RNA) where: Base-Base interactions energy: -44.987 where: short stacking energy: -38.068 Base-Backbone interact. energy: -0.319 local terms energy: -63.900537 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -13.324 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: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -102.069497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069497 (E_RNA) where: Base-Base interactions energy: -34.441 where: short stacking energy: -27.858 Base-Backbone interact. energy: -1.786 local terms energy: -65.842535 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: 2.914 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -387.012821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.012821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.012821 (E_RNA) where: Base-Base interactions energy: -264.332 where: short stacking energy: -124.464 Base-Backbone interact. energy: -0.101 local terms energy: -122.579407 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -15.925 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -387.536362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.536362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.536362 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.281 local terms energy: -124.699278 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.321 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: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -379.074768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074768 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -116.681 Base-Backbone interact. energy: -0.114 local terms energy: -116.214826 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -35.493 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: 359 Temperature: 1.050000 Total energy: -374.768063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.768063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.768063 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -110.729 Base-Backbone interact. energy: -0.117 local terms energy: -121.270723 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.571 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -368.641029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.641029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.641029 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -117.004 Base-Backbone interact. energy: -0.123 local terms energy: -117.924484 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -353.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.119252 (E_RNA) where: Base-Base interactions energy: -239.200 where: short stacking energy: -106.512 Base-Backbone interact. energy: -1.352 local terms energy: -112.567115 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -318.690457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.690457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.690457 (E_RNA) where: Base-Base interactions energy: -220.721 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.189 local terms energy: -97.781224 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.204 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -291.169757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.169757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.169757 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -74.545 Base-Backbone interact. energy: -2.055 local terms energy: -94.272166 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -121.638515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.638515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.638515 (E_RNA) where: Base-Base interactions energy: -49.236 where: short stacking energy: -43.689 Base-Backbone interact. energy: 0.792 local terms energy: -73.194251 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -108.068175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068175 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -35.334 Base-Backbone interact. energy: -0.223 local terms energy: -71.194811 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -393.637943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.637943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637943 (E_RNA) where: Base-Base interactions energy: -276.003 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.006 local terms energy: -117.629296 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -386.764752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764752 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.256 local terms energy: -122.014273 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -17.769 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: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -376.160929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.160929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160929 (E_RNA) where: Base-Base interactions energy: -255.431 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.633 local terms energy: -120.096884 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.515 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -374.477861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.477861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.477861 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.129 local terms energy: -119.971775 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -370.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057194 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -107.609 Base-Backbone interact. energy: -1.987 local terms energy: -107.776182 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -355.509741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.509741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.509741 (E_RNA) where: Base-Base interactions energy: -248.520 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.066 local terms energy: -106.923696 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -318.401577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401577 (E_RNA) where: Base-Base interactions energy: -227.531 where: short stacking energy: -98.359 Base-Backbone interact. energy: 0.328 local terms energy: -91.199435 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -295.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.525267 (E_RNA) where: Base-Base interactions energy: -205.336 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.369 local terms energy: -89.820265 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -103.561656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.561656 (E_RNA) where: Base-Base interactions energy: -39.467 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.611 local terms energy: -63.484464 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -107.097050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.097050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097050 (E_RNA) where: Base-Base interactions energy: -33.776 where: short stacking energy: -24.028 Base-Backbone interact. energy: -0.130 local terms energy: -73.191651 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -6.367 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -383.431312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.431312 (E_RNA) where: Base-Base interactions energy: -258.542 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.049 local terms energy: -124.839883 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -378.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.361806 (E_RNA) where: Base-Base interactions energy: -252.430 where: short stacking energy: -118.598 Base-Backbone interact. energy: -0.499 local terms energy: -125.432651 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -379.306482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.306482 (E_RNA) where: Base-Base interactions energy: -256.139 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.003 local terms energy: -123.164183 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -368.969167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.969167 (E_RNA) where: Base-Base interactions energy: -254.065 where: short stacking energy: -106.767 Base-Backbone interact. energy: -0.249 local terms energy: -114.655336 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -364.681068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.681068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.681068 (E_RNA) where: Base-Base interactions energy: -252.380 where: short stacking energy: -109.882 Base-Backbone interact. energy: 0.065 local terms energy: -112.366499 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -356.280548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.280548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.280548 (E_RNA) where: Base-Base interactions energy: -245.555 where: short stacking energy: -108.519 Base-Backbone interact. energy: 0.489 local terms energy: -111.213863 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -33.812 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: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -296.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.714413 (E_RNA) where: Base-Base interactions energy: -205.289 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.215 local terms energy: -91.210421 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -311.074569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.074569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.074569 (E_RNA) where: Base-Base interactions energy: -211.894 where: short stacking energy: -82.547 Base-Backbone interact. energy: 0.287 local terms energy: -99.467919 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -18.900 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -104.570403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.570403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.570403 (E_RNA) where: Base-Base interactions energy: -48.143 where: short stacking energy: -42.627 Base-Backbone interact. energy: 0.077 local terms energy: -56.504213 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -2.635 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -113.379297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.379297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.379297 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -27.457 Base-Backbone interact. energy: 0.238 local terms energy: -70.237284 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -4.094 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: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -397.305633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.305633 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -123.466 Base-Backbone interact. energy: -0.037 local terms energy: -133.093341 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -387.064000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.064000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.064000 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.124 local terms energy: -124.377961 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -378.627022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.627022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.627022 (E_RNA) where: Base-Base interactions energy: -254.937 where: short stacking energy: -112.205 Base-Backbone interact. energy: -0.239 local terms energy: -123.451915 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -367.382428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.382428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.382428 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.115 local terms energy: -113.113204 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.163 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: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -364.075088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.075088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.075088 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.313 local terms energy: -112.207663 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -17.507 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -351.520802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.520802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.520802 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -102.348 Base-Backbone interact. energy: -0.006 local terms energy: -117.313612 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.755 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -299.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.742930 (E_RNA) where: Base-Base interactions energy: -203.733 where: short stacking energy: -77.884 Base-Backbone interact. energy: -0.041 local terms energy: -95.969012 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.170 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: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -296.842280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.842280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.842280 (E_RNA) where: Base-Base interactions energy: -199.989 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.285 local terms energy: -96.568958 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -16.500 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: 362 Temperature: 1.300000 Total energy: -129.721269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.721269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.721269 (E_RNA) where: Base-Base interactions energy: -48.011 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.119 local terms energy: -81.590811 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -122.417621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.417621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.417621 (E_RNA) where: Base-Base interactions energy: -39.786 where: short stacking energy: -35.219 Base-Backbone interact. energy: 0.265 local terms energy: -82.897074 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -391.596078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.596078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.596078 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.156 local terms energy: -124.122777 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.872 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -401.002570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.002570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.002570 (E_RNA) where: Base-Base interactions energy: -273.822 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.001 local terms energy: -127.179097 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -372.570403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570403 (E_RNA) where: Base-Base interactions energy: -250.150 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.624 local terms energy: -121.796139 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -372.111247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.111247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.111247 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -113.505 Base-Backbone interact. energy: -0.403 local terms energy: -119.977791 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -358.539118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.539118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.539118 (E_RNA) where: Base-Base interactions energy: -237.727 where: short stacking energy: -109.367 Base-Backbone interact. energy: -0.031 local terms energy: -120.781091 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -363.980646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.980646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.980646 (E_RNA) where: Base-Base interactions energy: -245.566 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.021 local terms energy: -118.393685 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -304.096882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.096882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.096882 (E_RNA) where: Base-Base interactions energy: -213.462 where: short stacking energy: -82.514 Base-Backbone interact. energy: 1.508 local terms energy: -92.142741 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -18.346 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: 363 Temperature: 1.250000 Total energy: -280.961033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.961033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.961033 (E_RNA) where: Base-Base interactions energy: -191.880 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.021 local terms energy: -89.060031 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -110.360835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.360835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.360835 (E_RNA) where: Base-Base interactions energy: -34.512 where: short stacking energy: -31.472 Base-Backbone interact. energy: -0.211 local terms energy: -75.638045 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -3.405 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: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -120.364396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.364396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.364396 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -41.888 Base-Backbone interact. energy: -0.191 local terms energy: -78.284919 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -397.135723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.135723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135723 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.282 local terms energy: -130.953468 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.672 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: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -381.265158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265158 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.061 local terms energy: -120.178934 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -386.655398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.655398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.655398 (E_RNA) where: Base-Base interactions energy: -271.007 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.075 local terms energy: -115.573891 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -35.324 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: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -367.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.448492 (E_RNA) where: Base-Base interactions energy: -248.233 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.414 local terms energy: -118.801862 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.840 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -367.861936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.861936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.861936 (E_RNA) where: Base-Base interactions energy: -252.680 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.062 local terms energy: -115.119724 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -345.618225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.618225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.618225 (E_RNA) where: Base-Base interactions energy: -236.628 where: short stacking energy: -100.026 Base-Backbone interact. energy: 0.301 local terms energy: -109.291347 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -304.398650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.398650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.398650 (E_RNA) where: Base-Base interactions energy: -209.469 where: short stacking energy: -91.732 Base-Backbone interact. energy: -0.108 local terms energy: -94.822361 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -256.659320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.659320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.659320 (E_RNA) where: Base-Base interactions energy: -181.551 where: short stacking energy: -72.807 Base-Backbone interact. energy: -0.011 local terms energy: -75.097729 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -116.319156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.319156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.319156 (E_RNA) where: Base-Base interactions energy: -32.225 where: short stacking energy: -25.754 Base-Backbone interact. energy: -0.961 local terms energy: -83.133953 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -5.314 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.282369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282369 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -29.965 Base-Backbone interact. energy: 0.596 local terms energy: -73.088707 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: 4.258 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: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -398.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.597901 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.764 local terms energy: -128.696201 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -382.454251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454251 (E_RNA) where: Base-Base interactions energy: -256.025 where: short stacking energy: -116.245 Base-Backbone interact. energy: -0.085 local terms energy: -126.344223 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -19.319 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: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -379.718617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718617 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.112 local terms energy: -123.407576 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -373.694105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.694105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.694105 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -110.334 Base-Backbone interact. energy: 0.478 local terms energy: -118.701061 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -357.577017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.577017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.577017 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.032 local terms energy: -109.459164 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -321.136443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.136443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.136443 (E_RNA) where: Base-Base interactions energy: -217.369 where: short stacking energy: -83.464 Base-Backbone interact. energy: 0.085 local terms energy: -103.851744 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -328.208577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.208577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.208577 (E_RNA) where: Base-Base interactions energy: -221.818 where: short stacking energy: -107.142 Base-Backbone interact. energy: -0.050 local terms energy: -106.341133 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -221.833845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.833845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.833845 (E_RNA) where: Base-Base interactions energy: -134.226 where: short stacking energy: -51.026 Base-Backbone interact. energy: -0.753 local terms energy: -86.855021 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -115.742860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.742860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.742860 (E_RNA) where: Base-Base interactions energy: -43.257 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.684 local terms energy: -71.801511 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -113.757804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.757804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.757804 (E_RNA) where: Base-Base interactions energy: -38.564 where: short stacking energy: -38.564 Base-Backbone interact. energy: -0.060 local terms energy: -75.134242 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -390.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882412 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.131 local terms energy: -133.246548 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -388.331649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331649 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -122.921 Base-Backbone interact. energy: -0.115 local terms energy: -118.086303 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.016514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.016514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.016514 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.002 local terms energy: -117.457123 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -369.643405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.643405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.643405 (E_RNA) where: Base-Base interactions energy: -255.744 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.667 local terms energy: -113.231871 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -358.086451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.086451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.086451 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -102.610 Base-Backbone interact. energy: 0.840 local terms energy: -122.274996 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -326.213795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.213795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.213795 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -89.826 Base-Backbone interact. energy: 0.260 local terms energy: -86.433095 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -322.968927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968927 (E_RNA) where: Base-Base interactions energy: -216.798 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.264 local terms energy: -105.906932 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -23.599 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: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -222.821403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821403 (E_RNA) where: Base-Base interactions energy: -129.314 where: short stacking energy: -59.683 Base-Backbone interact. energy: -2.020 local terms energy: -91.486604 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -10.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -114.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.017511 (E_RNA) where: Base-Base interactions energy: -42.103 where: short stacking energy: -32.295 Base-Backbone interact. energy: 7.527 local terms energy: -79.441053 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -10.271 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: 366 Temperature: 1.350000 Total energy: -150.139992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.139992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.139992 (E_RNA) where: Base-Base interactions energy: -89.545 where: short stacking energy: -39.158 Base-Backbone interact. energy: -0.262 local terms energy: -60.333355 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -397.211929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.211929 (E_RNA) where: Base-Base interactions energy: -268.799 where: short stacking energy: -121.094 Base-Backbone interact. energy: -0.682 local terms energy: -127.730693 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -36.165 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: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -394.834141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.834141 (E_RNA) where: Base-Base interactions energy: -262.584 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.011 local terms energy: -132.239275 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -38.545 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -378.896588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896588 (E_RNA) where: Base-Base interactions energy: -256.734 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.082 local terms energy: -122.081017 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -367.935664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.935664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935664 (E_RNA) where: Base-Base interactions energy: -251.391 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.027 local terms energy: -116.516993 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -18.014 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: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -358.184463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.184463 (E_RNA) where: Base-Base interactions energy: -250.744 where: short stacking energy: -106.861 Base-Backbone interact. energy: 1.610 local terms energy: -109.050091 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -325.027161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.027161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027161 (E_RNA) where: Base-Base interactions energy: -219.610 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.005 local terms energy: -105.412617 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -291.186219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.186219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.186219 (E_RNA) where: Base-Base interactions energy: -190.766 where: short stacking energy: -83.165 Base-Backbone interact. energy: -0.227 local terms energy: -100.192725 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -26.285 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -249.905390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.905390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.905390 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.189 local terms energy: -82.013881 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -14.918 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -112.238960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.238960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.238960 (E_RNA) where: Base-Base interactions energy: -34.024 where: short stacking energy: -32.933 Base-Backbone interact. energy: 2.719 local terms energy: -80.933936 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -18.924 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: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -202.398635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.398635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.398635 (E_RNA) where: Base-Base interactions energy: -119.350 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.468 local terms energy: -82.580524 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -398.515089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.515089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.515089 (E_RNA) where: Base-Base interactions energy: -266.406 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.005 local terms energy: -132.103670 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -388.222794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.222794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.222794 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.002 local terms energy: -124.953733 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -35.545 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -378.545341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.545341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.545341 (E_RNA) where: Base-Base interactions energy: -260.243 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.469 local terms energy: -117.832941 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -380.792577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792577 (E_RNA) where: Base-Base interactions energy: -263.184 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.002 local terms energy: -117.605811 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -359.963855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.963855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963855 (E_RNA) where: Base-Base interactions energy: -245.143 where: short stacking energy: -111.718 Base-Backbone interact. energy: 0.980 local terms energy: -115.801321 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.224 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -355.459821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.459821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.459821 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -111.155 Base-Backbone interact. energy: -1.500 local terms energy: -107.092096 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -273.224861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224861 (E_RNA) where: Base-Base interactions energy: -179.530 where: short stacking energy: -74.558 Base-Backbone interact. energy: 0.151 local terms energy: -93.845821 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -20.754 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: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -296.173158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.173158 (E_RNA) where: Base-Base interactions energy: -197.878 where: short stacking energy: -88.984 Base-Backbone interact. energy: 0.077 local terms energy: -98.371590 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -212.953528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.953528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.953528 (E_RNA) where: Base-Base interactions energy: -125.005 where: short stacking energy: -64.527 Base-Backbone interact. energy: -0.426 local terms energy: -87.522831 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -11.232 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -105.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.367332 (E_RNA) where: Base-Base interactions energy: -28.334 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.501 local terms energy: -76.531910 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -396.527785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.527785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.527785 (E_RNA) where: Base-Base interactions energy: -265.376 where: short stacking energy: -125.818 Base-Backbone interact. energy: -0.343 local terms energy: -130.808609 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -382.891947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.891947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.891947 (E_RNA) where: Base-Base interactions energy: -254.149 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.001 local terms energy: -128.742143 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.875 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: 369 Temperature: 1.000000 Total energy: -378.598466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.598466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.598466 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -116.834 Base-Backbone interact. energy: -1.195 local terms energy: -122.202166 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.999 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -380.273485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.273485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.273485 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -118.060 Base-Backbone interact. energy: -1.132 local terms energy: -120.941842 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -356.983895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.983895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.983895 (E_RNA) where: Base-Base interactions energy: -247.168 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.037 local terms energy: -109.778495 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -359.264891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.264891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.264891 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.005 local terms energy: -112.083109 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -32.778 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: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -294.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.276811 (E_RNA) where: Base-Base interactions energy: -195.222 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.812 local terms energy: -98.242982 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -29.529 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: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -294.361671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.361671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.361671 (E_RNA) where: Base-Base interactions energy: -193.302 where: short stacking energy: -83.739 Base-Backbone interact. energy: 0.516 local terms energy: -101.576122 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -216.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.214221 (E_RNA) where: Base-Base interactions energy: -126.068 where: short stacking energy: -61.807 Base-Backbone interact. energy: 0.129 local terms energy: -90.274592 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -119.011131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.011131 (E_RNA) where: Base-Base interactions energy: -43.693 where: short stacking energy: -41.834 Base-Backbone interact. energy: 0.069 local terms energy: -75.387332 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -4.871 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: 370 Temperature: 0.900000 Total energy: -389.677296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.677296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.677296 (E_RNA) where: Base-Base interactions energy: -263.453 where: short stacking energy: -120.584 Base-Backbone interact. energy: -0.400 local terms energy: -125.824996 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -375.195804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.195804 (E_RNA) where: Base-Base interactions energy: -249.302 where: short stacking energy: -105.631 Base-Backbone interact. energy: -0.856 local terms energy: -125.038306 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.033 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: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -379.764136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.764136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.764136 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.018 local terms energy: -120.567342 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -368.532996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.532996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.532996 (E_RNA) where: Base-Base interactions energy: -253.403 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.552 local terms energy: -114.578130 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -354.600289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.600289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.600289 (E_RNA) where: Base-Base interactions energy: -242.061 where: short stacking energy: -109.516 Base-Backbone interact. energy: -0.005 local terms energy: -112.534415 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -32.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -356.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.046495 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.183 local terms energy: -116.917492 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -296.858640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.858640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.858640 (E_RNA) where: Base-Base interactions energy: -186.927 where: short stacking energy: -78.614 Base-Backbone interact. energy: 0.133 local terms energy: -110.064611 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -305.727910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727910 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -95.188 Base-Backbone interact. energy: -1.245 local terms energy: -92.003837 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -12.064 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -170.132070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.132070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.132070 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -48.870 Base-Backbone interact. energy: 0.514 local terms energy: -68.610235 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -102.021628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.021628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.021628 (E_RNA) where: Base-Base interactions energy: -31.208 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.185 local terms energy: -70.629004 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -10.709 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -397.570203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.570203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.570203 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.868 local terms energy: -129.696671 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -391.718818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.718818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.718818 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.001 local terms energy: -127.543193 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -371.176095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.176095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.176095 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -107.059 Base-Backbone interact. energy: -0.149 local terms energy: -118.594228 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -374.476323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.476323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.476323 (E_RNA) where: Base-Base interactions energy: -255.014 where: short stacking energy: -115.174 Base-Backbone interact. energy: -1.272 local terms energy: -118.190622 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -359.036556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.036556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.036556 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -109.213 Base-Backbone interact. energy: -0.283 local terms energy: -117.033305 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -300.911980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.911980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.911980 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -84.097 Base-Backbone interact. energy: -0.966 local terms energy: -104.898711 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -13.715 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: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -325.524540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.524540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.524540 (E_RNA) where: Base-Base interactions energy: -225.534 where: short stacking energy: -95.486 Base-Backbone interact. energy: -0.428 local terms energy: -99.562217 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -8.730 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -324.437556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.437556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.437556 (E_RNA) where: Base-Base interactions energy: -218.337 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.006 local terms energy: -106.094237 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -211.449562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.449562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.449562 (E_RNA) where: Base-Base interactions energy: -128.709 where: short stacking energy: -56.869 Base-Backbone interact. energy: 3.436 local terms energy: -86.175614 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -103.945623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.945623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.945623 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -32.804 Base-Backbone interact. energy: 0.099 local terms energy: -68.653304 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -12.245 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -2.006 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -391.775010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.775010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.775010 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.002 local terms energy: -123.594770 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -381.752269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.752269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.752269 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -118.915 Base-Backbone interact. energy: -0.018 local terms energy: -123.404089 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -382.003259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003259 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.047 local terms energy: -125.900498 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -384.671264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.671264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.671264 (E_RNA) where: Base-Base interactions energy: -264.738 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.018 local terms energy: -119.915469 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -350.279122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.279122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279122 (E_RNA) where: Base-Base interactions energy: -244.444 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.086 local terms energy: -105.749150 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -293.187925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.187925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.187925 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.231 local terms energy: -101.114026 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -314.802445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.802445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.802445 (E_RNA) where: Base-Base interactions energy: -213.433 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.114 local terms energy: -101.256096 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -350.143697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143697 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.570 local terms energy: -113.484601 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.486533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.486533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.486533 (E_RNA) where: Base-Base interactions energy: -124.837 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.384 local terms energy: -87.265084 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -8.818 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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -105.986912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.986912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.986912 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -38.076 Base-Backbone interact. energy: -1.137 local terms energy: -66.773468 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -0.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -394.620555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.620555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.620555 (E_RNA) where: Base-Base interactions energy: -268.789 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.009 local terms energy: -125.822973 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -389.667222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667222 (E_RNA) where: Base-Base interactions energy: -262.805 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.335 local terms energy: -126.526834 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -377.350580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.350580 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -103.270 Base-Backbone interact. energy: 0.306 local terms energy: -113.935348 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -367.722432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.722432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.722432 (E_RNA) where: Base-Base interactions energy: -256.707 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.077 local terms energy: -110.938744 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -360.274142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.274142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.274142 (E_RNA) where: Base-Base interactions energy: -240.407 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.005 local terms energy: -119.862225 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -322.522006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.522006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.522006 (E_RNA) where: Base-Base interactions energy: -214.697 where: short stacking energy: -95.813 Base-Backbone interact. energy: 0.391 local terms energy: -108.215769 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.129 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -300.450415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.450415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.450415 (E_RNA) where: Base-Base interactions energy: -204.228 where: short stacking energy: -82.833 Base-Backbone interact. energy: -0.587 local terms energy: -95.635233 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -23.030 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -336.110041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.110041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110041 (E_RNA) where: Base-Base interactions energy: -231.313 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.243 local terms energy: -104.554066 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -226.861992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861992 (E_RNA) where: Base-Base interactions energy: -147.651 where: short stacking energy: -68.323 Base-Backbone interact. energy: -0.355 local terms energy: -78.855595 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -104.636832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.636832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.636832 (E_RNA) where: Base-Base interactions energy: -34.513 where: short stacking energy: -24.797 Base-Backbone interact. energy: 0.092 local terms energy: -70.216083 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.690 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) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -406.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.526190 (E_RNA) where: Base-Base interactions energy: -275.097 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.001 local terms energy: -131.428165 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -21.364 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: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -381.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.272050 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.598 local terms energy: -118.609300 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.528 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -387.785536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785536 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.337 local terms energy: -118.469278 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -375.926536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.926536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.926536 (E_RNA) where: Base-Base interactions energy: -258.418 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.391 local terms energy: -117.117469 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -13.193 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -355.823478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.823478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.823478 (E_RNA) where: Base-Base interactions energy: -244.057 where: short stacking energy: -114.529 Base-Backbone interact. energy: -0.092 local terms energy: -111.674007 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.736 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -320.950072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.950072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.950072 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -93.323 Base-Backbone interact. energy: -0.097 local terms energy: -100.214934 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -317.236625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.236625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.236625 (E_RNA) where: Base-Base interactions energy: -216.806 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.048 local terms energy: -100.382026 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -28.348 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -332.403334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.403334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.403334 (E_RNA) where: Base-Base interactions energy: -232.019 where: short stacking energy: -98.893 Base-Backbone interact. energy: 0.174 local terms energy: -100.558491 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -185.296588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.296588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.296588 (E_RNA) where: Base-Base interactions energy: -109.931 where: short stacking energy: -54.240 Base-Backbone interact. energy: 0.621 local terms energy: -75.986669 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -103.707040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.707040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707040 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.373 local terms energy: -71.041103 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: 1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -407.530834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.530834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.530834 (E_RNA) where: Base-Base interactions energy: -277.410 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.041 local terms energy: -130.079668 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -390.733164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.733164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733164 (E_RNA) where: Base-Base interactions energy: -270.082 where: short stacking energy: -121.315 Base-Backbone interact. energy: 0.363 local terms energy: -121.014281 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -382.958314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.958314 (E_RNA) where: Base-Base interactions energy: -259.224 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.061 local terms energy: -123.673503 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.309 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: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -365.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.998187 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -110.854 Base-Backbone interact. energy: -0.024 local terms energy: -116.739524 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -361.317248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.317248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317248 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -104.517 Base-Backbone interact. energy: -0.484 local terms energy: -123.022528 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -328.692021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.692021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.692021 (E_RNA) where: Base-Base interactions energy: -212.526 where: short stacking energy: -90.275 Base-Backbone interact. energy: -0.025 local terms energy: -116.140649 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -18.515 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -316.187953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.187953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.187953 (E_RNA) where: Base-Base interactions energy: -207.368 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.679 local terms energy: -108.141133 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -27.326 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -329.447721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.447721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.447721 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.347 local terms energy: -94.057544 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -196.769328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.769328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.769328 (E_RNA) where: Base-Base interactions energy: -116.868 where: short stacking energy: -67.990 Base-Backbone interact. energy: -0.234 local terms energy: -79.666505 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -105.206116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.206116 (E_RNA) where: Base-Base interactions energy: -42.403 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.172 local terms energy: -62.630569 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -396.993806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.993806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.993806 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.091 local terms energy: -125.346045 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -387.887034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.887034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.887034 (E_RNA) where: Base-Base interactions energy: -267.966 where: short stacking energy: -111.915 Base-Backbone interact. energy: -0.042 local terms energy: -119.878842 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -374.847383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.847383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.847383 (E_RNA) where: Base-Base interactions energy: -254.116 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.541 local terms energy: -120.190457 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.165 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: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -370.386854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386854 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -111.222 Base-Backbone interact. energy: 0.428 local terms energy: -126.841614 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.106 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -358.881097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.881097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.881097 (E_RNA) where: Base-Base interactions energy: -251.184 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.092 local terms energy: -107.604353 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -318.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.557141 (E_RNA) where: Base-Base interactions energy: -215.798 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.526 local terms energy: -102.232708 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -26.899 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -315.936614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936614 (E_RNA) where: Base-Base interactions energy: -205.001 where: short stacking energy: -91.919 Base-Backbone interact. energy: -0.194 local terms energy: -110.741570 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -303.328512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.328512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328512 (E_RNA) where: Base-Base interactions energy: -212.712 where: short stacking energy: -87.333 Base-Backbone interact. energy: -0.020 local terms energy: -90.596978 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -10.947 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: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -109.509696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.509696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.509696 (E_RNA) where: Base-Base interactions energy: -47.431 where: short stacking energy: -21.533 Base-Backbone interact. energy: -0.131 local terms energy: -61.947351 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -7.142 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: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -196.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.931013 (E_RNA) where: Base-Base interactions energy: -121.816 where: short stacking energy: -50.476 Base-Backbone interact. energy: 0.710 local terms energy: -75.824805 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -6.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -393.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.880989 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.160 local terms energy: -123.480118 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.569 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -379.176042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.176042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.176042 (E_RNA) where: Base-Base interactions energy: -258.905 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.001 local terms energy: -120.270181 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -375.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.055478 (E_RNA) where: Base-Base interactions energy: -257.318 where: short stacking energy: -115.378 Base-Backbone interact. energy: 0.008 local terms energy: -117.745782 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -18.406 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: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -380.827903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.827903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827903 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -110.893 Base-Backbone interact. energy: -0.602 local terms energy: -122.805030 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -363.894653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.894653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.894653 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.221 local terms energy: -115.654633 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -14.009 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: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -319.273379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.273379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.273379 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -94.051 Base-Backbone interact. energy: -0.469 local terms energy: -101.050548 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -24.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -302.130610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130610 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.493 local terms energy: -108.888825 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -261.387648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387648 (E_RNA) where: Base-Base interactions energy: -162.276 where: short stacking energy: -80.983 Base-Backbone interact. energy: -0.144 local terms energy: -98.967690 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -123.157836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.157836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.157836 (E_RNA) where: Base-Base interactions energy: -36.650 where: short stacking energy: -35.246 Base-Backbone interact. energy: -0.131 local terms energy: -86.377158 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -192.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.918770 (E_RNA) where: Base-Base interactions energy: -119.487 where: short stacking energy: -51.494 Base-Backbone interact. energy: -0.695 local terms energy: -72.736836 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -395.327609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.327609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.327609 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -123.771 Base-Backbone interact. energy: -0.000 local terms energy: -130.829069 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.922 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -389.238121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.238121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.238121 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.006 local terms energy: -125.061745 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -374.018706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.018706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.018706 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.663 local terms energy: -114.449238 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.059 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -365.247019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.247019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.247019 (E_RNA) where: Base-Base interactions energy: -243.029 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.103 local terms energy: -122.114297 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -356.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.029125 (E_RNA) where: Base-Base interactions energy: -237.606 where: short stacking energy: -100.472 Base-Backbone interact. energy: -0.134 local terms energy: -118.289100 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -30.788 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: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -315.556700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.556700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.556700 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.979 local terms energy: -98.061165 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -306.446577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.446577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.446577 (E_RNA) where: Base-Base interactions energy: -205.758 where: short stacking energy: -86.903 Base-Backbone interact. energy: 0.381 local terms energy: -101.069627 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -248.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.864177 (E_RNA) where: Base-Base interactions energy: -162.761 where: short stacking energy: -63.066 Base-Backbone interact. energy: -0.840 local terms energy: -85.263675 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -16.283 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: 378 Temperature: 1.300000 Total energy: -206.261371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.261371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.261371 (E_RNA) where: Base-Base interactions energy: -130.936 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.269 local terms energy: -75.055985 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -11.161 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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -109.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.025829 (E_RNA) where: Base-Base interactions energy: -30.818 where: short stacking energy: -25.722 Base-Backbone interact. energy: -1.025 local terms energy: -77.182890 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 0.314 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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -394.097083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.097083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.097083 (E_RNA) where: Base-Base interactions energy: -272.752 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.047 local terms energy: -121.298037 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.940 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: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -380.672130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.672130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.672130 (E_RNA) where: Base-Base interactions energy: -255.986 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.102 local terms energy: -124.583947 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -381.386271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.386271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.386271 (E_RNA) where: Base-Base interactions energy: -263.684 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.004 local terms energy: -117.698440 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -361.775307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.775307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775307 (E_RNA) where: Base-Base interactions energy: -253.425 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.060 local terms energy: -108.290514 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -353.008992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.008992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.008992 (E_RNA) where: Base-Base interactions energy: -235.821 where: short stacking energy: -93.621 Base-Backbone interact. energy: -0.107 local terms energy: -117.080484 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -310.000238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.000238 (E_RNA) where: Base-Base interactions energy: -216.494 where: short stacking energy: -93.424 Base-Backbone interact. energy: -0.322 local terms energy: -93.185058 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -299.210380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.210380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.210380 (E_RNA) where: Base-Base interactions energy: -211.494 where: short stacking energy: -88.716 Base-Backbone interact. energy: 1.597 local terms energy: -89.312940 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -28.440 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -274.917027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.917027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.917027 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -69.946 Base-Backbone interact. energy: -0.249 local terms energy: -94.190784 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -17.606 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: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -217.656338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.656338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656338 (E_RNA) where: Base-Base interactions energy: -138.555 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.217 local terms energy: -78.884441 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -107.574334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.574334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.574334 (E_RNA) where: Base-Base interactions energy: -33.463 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.099 local terms energy: -74.012798 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -395.421117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.421117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.421117 (E_RNA) where: Base-Base interactions energy: -269.919 where: short stacking energy: -125.363 Base-Backbone interact. energy: -0.002 local terms energy: -125.499450 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -395.237015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.237015 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.373 local terms energy: -121.263952 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -373.701579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.701579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.701579 (E_RNA) where: Base-Base interactions energy: -251.496 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.072 local terms energy: -122.134203 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -365.912157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.912157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.912157 (E_RNA) where: Base-Base interactions energy: -253.285 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.943 local terms energy: -111.683890 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -361.234550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.234550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.234550 (E_RNA) where: Base-Base interactions energy: -242.199 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.639 local terms energy: -118.396923 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -344.115170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.115170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.115170 (E_RNA) where: Base-Base interactions energy: -241.851 where: short stacking energy: -103.369 Base-Backbone interact. energy: -0.149 local terms energy: -102.115042 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -287.066776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.066776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.066776 (E_RNA) where: Base-Base interactions energy: -185.597 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.083 local terms energy: -101.386891 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -218.640200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.640200 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.075 local terms energy: -90.341828 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -13.564 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -224.754745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.754745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.754745 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -68.233 Base-Backbone interact. energy: -0.073 local terms energy: -84.590301 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -110.636252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.636252 (E_RNA) where: Base-Base interactions energy: -51.772 where: short stacking energy: -43.702 Base-Backbone interact. energy: 0.186 local terms energy: -59.050920 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.830 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -397.645830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.645830 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -119.218 Base-Backbone interact. energy: -0.013 local terms energy: -122.661907 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -388.541569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541569 (E_RNA) where: Base-Base interactions energy: -264.008 where: short stacking energy: -122.929 Base-Backbone interact. energy: -0.561 local terms energy: -123.972404 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -14.965 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -378.925431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.925431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.925431 (E_RNA) where: Base-Base interactions energy: -263.267 where: short stacking energy: -128.738 Base-Backbone interact. energy: -0.019 local terms energy: -115.639475 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -36.365 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: 381 Temperature: 1.050000 Total energy: -371.367948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367948 (E_RNA) where: Base-Base interactions energy: -252.795 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.435 local terms energy: -118.137820 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -356.762819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.762819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.762819 (E_RNA) where: Base-Base interactions energy: -242.816 where: short stacking energy: -107.888 Base-Backbone interact. energy: 1.169 local terms energy: -115.116221 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -364.126652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.126652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.126652 (E_RNA) where: Base-Base interactions energy: -240.151 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.858 local terms energy: -123.117237 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -303.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.239514 (E_RNA) where: Base-Base interactions energy: -217.948 where: short stacking energy: -80.594 Base-Backbone interact. energy: -0.301 local terms energy: -84.991261 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -240.829523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.829523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.829523 (E_RNA) where: Base-Base interactions energy: -160.011 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.398 local terms energy: -80.421049 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -13.403 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -220.004537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004537 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.216 local terms energy: -88.484146 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.828 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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -107.930513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.930513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930513 (E_RNA) where: Base-Base interactions energy: -37.709 where: short stacking energy: -33.627 Base-Backbone interact. energy: -1.618 local terms energy: -68.603696 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -398.263818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.263818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.263818 (E_RNA) where: Base-Base interactions energy: -276.494 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.686 local terms energy: -121.083921 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -391.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.573035 (E_RNA) where: Base-Base interactions energy: -262.291 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.056 local terms energy: -129.226089 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -375.270479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.270479 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -109.117 Base-Backbone interact. energy: -0.001 local terms energy: -122.488845 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.982898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982898 (E_RNA) where: Base-Base interactions energy: -255.616 where: short stacking energy: -115.378 Base-Backbone interact. energy: -1.064 local terms energy: -112.302269 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -362.060581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060581 (E_RNA) where: Base-Base interactions energy: -244.638 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.008 local terms energy: -117.413955 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.201 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -352.855312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.855312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.855312 (E_RNA) where: Base-Base interactions energy: -246.120 where: short stacking energy: -113.809 Base-Backbone interact. energy: 0.020 local terms energy: -106.754396 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -18.126 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: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -285.030525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.030525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.030525 (E_RNA) where: Base-Base interactions energy: -190.362 where: short stacking energy: -72.906 Base-Backbone interact. energy: 0.081 local terms energy: -94.749295 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -17.682 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: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -214.472110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.472110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.472110 (E_RNA) where: Base-Base interactions energy: -125.480 where: short stacking energy: -55.449 Base-Backbone interact. energy: 0.621 local terms energy: -89.612314 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -215.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587901 (E_RNA) where: Base-Base interactions energy: -130.425 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.271 local terms energy: -84.892310 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -108.827212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.827212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.827212 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -36.918 Base-Backbone interact. energy: 0.007 local terms energy: -68.655073 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -400.570258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.570258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.570258 (E_RNA) where: Base-Base interactions energy: -278.747 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.602 local terms energy: -121.221641 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -382.722560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722560 (E_RNA) where: Base-Base interactions energy: -261.740 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.002 local terms energy: -120.981028 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -378.503535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503535 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -115.717 Base-Backbone interact. energy: 0.277 local terms energy: -119.803380 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -372.309874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.309874 (E_RNA) where: Base-Base interactions energy: -250.892 where: short stacking energy: -110.482 Base-Backbone interact. energy: -1.157 local terms energy: -120.260530 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -361.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.155408 (E_RNA) where: Base-Base interactions energy: -239.762 where: short stacking energy: -109.439 Base-Backbone interact. energy: -0.350 local terms energy: -121.043179 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -364.882060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.882060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882060 (E_RNA) where: Base-Base interactions energy: -244.465 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.061 local terms energy: -120.356774 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -30.643 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: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -283.346660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.346660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.346660 (E_RNA) where: Base-Base interactions energy: -186.028 where: short stacking energy: -80.170 Base-Backbone interact. energy: -1.707 local terms energy: -95.611462 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -16.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -224.201992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.201992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201992 (E_RNA) where: Base-Base interactions energy: -150.960 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.179 local terms energy: -73.063543 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -16.549 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -228.267029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.267029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.267029 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -60.020 Base-Backbone interact. energy: -0.385 local terms energy: -85.988179 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -114.030484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.030484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030484 (E_RNA) where: Base-Base interactions energy: -48.082 where: short stacking energy: -41.569 Base-Backbone interact. energy: -0.281 local terms energy: -65.667038 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -400.239926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.239926 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.498 local terms energy: -130.474623 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -392.306058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.306058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.306058 (E_RNA) where: Base-Base interactions energy: -278.269 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.072 local terms energy: -113.965661 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -14.730 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: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -380.714583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.714583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.714583 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.070 local terms energy: -119.430623 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -360.523317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.523317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.523317 (E_RNA) where: Base-Base interactions energy: -242.322 where: short stacking energy: -112.686 Base-Backbone interact. energy: -0.007 local terms energy: -118.194025 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -20.251 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: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -362.572698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.572698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.572698 (E_RNA) where: Base-Base interactions energy: -248.281 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.558 local terms energy: -113.733438 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -356.514781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514781 (E_RNA) where: Base-Base interactions energy: -236.924 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.289 local terms energy: -119.301797 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.320 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -236.090677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.090677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.090677 (E_RNA) where: Base-Base interactions energy: -151.533 where: short stacking energy: -74.854 Base-Backbone interact. energy: 0.082 local terms energy: -84.639766 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -274.805681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.805681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.805681 (E_RNA) where: Base-Base interactions energy: -184.117 where: short stacking energy: -85.030 Base-Backbone interact. energy: -0.490 local terms energy: -90.198226 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -264.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.701528 (E_RNA) where: Base-Base interactions energy: -170.433 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.056 local terms energy: -94.211921 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -111.785364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.785364 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -26.891 Base-Backbone interact. energy: 0.308 local terms energy: -66.878305 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -391.924140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.924140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.924140 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -121.076 Base-Backbone interact. energy: -0.644 local terms energy: -127.955168 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.546 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: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -386.921755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.921755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.921755 (E_RNA) where: Base-Base interactions energy: -262.692 where: short stacking energy: -118.881 Base-Backbone interact. energy: -0.000 local terms energy: -124.229336 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -367.114902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.114902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114902 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.224 local terms energy: -121.466097 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.905 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -336.202879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.202879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.202879 (E_RNA) where: Base-Base interactions energy: -212.080 where: short stacking energy: -105.473 Base-Backbone interact. energy: -0.364 local terms energy: -123.759067 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -30.184 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: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -366.273381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.273381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.273381 (E_RNA) where: Base-Base interactions energy: -250.985 where: short stacking energy: -109.402 Base-Backbone interact. energy: 0.011 local terms energy: -115.299507 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -343.362664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.362664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.362664 (E_RNA) where: Base-Base interactions energy: -223.812 where: short stacking energy: -102.754 Base-Backbone interact. energy: -1.921 local terms energy: -117.629318 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -224.552560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.552560 (E_RNA) where: Base-Base interactions energy: -134.783 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.186 local terms energy: -89.583609 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -21.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -245.704052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.704052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.704052 (E_RNA) where: Base-Base interactions energy: -157.390 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.855 local terms energy: -87.458791 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -12.174 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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -278.470493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.470493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.470493 (E_RNA) where: Base-Base interactions energy: -195.095 where: short stacking energy: -83.321 Base-Backbone interact. energy: -0.203 local terms energy: -83.172709 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -117.388588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.388588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.388588 (E_RNA) where: Base-Base interactions energy: -62.961 where: short stacking energy: -27.508 Base-Backbone interact. energy: -0.012 local terms energy: -54.416277 where: bonds (distance) C4'-P energy: -9.858 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: 3.314 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: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -396.479460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479460 (E_RNA) where: Base-Base interactions energy: -269.025 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.384 local terms energy: -127.070477 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -383.013437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.013437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.013437 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.238 local terms energy: -121.649649 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -370.889098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.889098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.889098 (E_RNA) where: Base-Base interactions energy: -250.715 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.000 local terms energy: -120.173326 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -361.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.184099 (E_RNA) where: Base-Base interactions energy: -238.272 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.127 local terms energy: -122.784837 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -358.055798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.055798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.055798 (E_RNA) where: Base-Base interactions energy: -244.200 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.082 local terms energy: -113.774685 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.444 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -351.938527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.938527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.938527 (E_RNA) where: Base-Base interactions energy: -241.460 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.064 local terms energy: -110.414340 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -30.605 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: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -267.004326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.004326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.004326 (E_RNA) where: Base-Base interactions energy: -162.111 where: short stacking energy: -82.235 Base-Backbone interact. energy: -1.228 local terms energy: -103.664871 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -23.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -221.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.241896 (E_RNA) where: Base-Base interactions energy: -137.369 where: short stacking energy: -57.318 Base-Backbone interact. energy: -0.422 local terms energy: -83.451068 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -221.913712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.913712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.913712 (E_RNA) where: Base-Base interactions energy: -135.268 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.360 local terms energy: -86.285389 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -16.987 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: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -114.147831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.147831 (E_RNA) where: Base-Base interactions energy: -35.633 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.287 local terms energy: -78.228026 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -5.032 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -391.119387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.119387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.119387 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.033 local terms energy: -127.508477 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -385.297516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.297516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297516 (E_RNA) where: Base-Base interactions energy: -258.764 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.173 local terms energy: -126.360436 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -373.778526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778526 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -109.750 Base-Backbone interact. energy: -0.005 local terms energy: -120.391821 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -372.223107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223107 (E_RNA) where: Base-Base interactions energy: -252.224 where: short stacking energy: -105.558 Base-Backbone interact. energy: -0.101 local terms energy: -119.898061 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -364.059747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059747 (E_RNA) where: Base-Base interactions energy: -249.708 where: short stacking energy: -108.366 Base-Backbone interact. energy: -0.018 local terms energy: -114.334443 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -331.292208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.292208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.292208 (E_RNA) where: Base-Base interactions energy: -222.484 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.512 local terms energy: -108.296117 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -245.605564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.605564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.605564 (E_RNA) where: Base-Base interactions energy: -145.868 where: short stacking energy: -65.292 Base-Backbone interact. energy: -0.078 local terms energy: -99.658862 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -20.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -257.179116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.179116 (E_RNA) where: Base-Base interactions energy: -165.973 where: short stacking energy: -71.088 Base-Backbone interact. energy: -0.149 local terms energy: -91.057220 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -222.728361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.728361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.728361 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -63.035 Base-Backbone interact. energy: 0.717 local terms energy: -80.735351 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -12.692 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: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -110.489055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.489055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.489055 (E_RNA) where: Base-Base interactions energy: -34.744 where: short stacking energy: -34.744 Base-Backbone interact. energy: 0.226 local terms energy: -75.970398 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -388.517384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.517384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.517384 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -115.392 Base-Backbone interact. energy: -1.139 local terms energy: -132.688495 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -382.139430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.139430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.139430 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.472 local terms energy: -122.434218 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -364.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.013417 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -102.429 Base-Backbone interact. energy: -1.045 local terms energy: -117.404164 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -375.868819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.868819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.868819 (E_RNA) where: Base-Base interactions energy: -255.770 where: short stacking energy: -116.088 Base-Backbone interact. energy: -0.525 local terms energy: -119.573624 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -359.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.515745 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.722 local terms energy: -114.519798 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -304.665901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665901 (E_RNA) where: Base-Base interactions energy: -211.490 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.145 local terms energy: -93.031522 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -294.296561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.296561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.296561 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.167 local terms energy: -101.966495 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -19.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -223.277861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.277861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.277861 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -62.863 Base-Backbone interact. energy: 0.929 local terms energy: -78.176055 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -204.028867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.028867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028867 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.522 local terms energy: -75.887090 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -107.395528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.395528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.395528 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -36.820 Base-Backbone interact. energy: -0.472 local terms energy: -60.923151 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -5.960 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: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -392.962648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962648 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.300 local terms energy: -126.697679 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -385.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794263 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.441 local terms energy: -117.629760 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -15.343 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -376.771364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.771364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.771364 (E_RNA) where: Base-Base interactions energy: -252.739 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.148 local terms energy: -123.883836 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -34.341 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: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -370.992282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.992282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.992282 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.024 local terms energy: -114.748263 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -365.842838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.842838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.842838 (E_RNA) where: Base-Base interactions energy: -246.426 where: short stacking energy: -105.342 Base-Backbone interact. energy: -0.250 local terms energy: -119.167213 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -307.419102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.419102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.419102 (E_RNA) where: Base-Base interactions energy: -209.171 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.719 local terms energy: -97.529073 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -292.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.882876 (E_RNA) where: Base-Base interactions energy: -196.165 where: short stacking energy: -84.622 Base-Backbone interact. energy: 0.644 local terms energy: -97.361734 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -242.776972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.776972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.776972 (E_RNA) where: Base-Base interactions energy: -160.355 where: short stacking energy: -70.856 Base-Backbone interact. energy: 3.154 local terms energy: -85.576502 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -15.275 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: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -211.856397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.856397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.856397 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.170 local terms energy: -78.494032 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -119.091404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.091404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091404 (E_RNA) where: Base-Base interactions energy: -43.723 where: short stacking energy: -39.526 Base-Backbone interact. energy: -1.059 local terms energy: -74.309618 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.804 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -393.069406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.069406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.069406 (E_RNA) where: Base-Base interactions energy: -269.851 where: short stacking energy: -117.450 Base-Backbone interact. energy: -0.792 local terms energy: -122.425741 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -39.659 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -383.196348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196348 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.006 local terms energy: -125.819848 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -368.676242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.676242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676242 (E_RNA) where: Base-Base interactions energy: -250.988 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.577 local terms energy: -117.111608 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -30.006 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: 390 Temperature: 1.050000 Total energy: -373.881771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881771 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.000 local terms energy: -114.403881 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.372 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: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -321.762994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.762994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.762994 (E_RNA) where: Base-Base interactions energy: -216.928 where: short stacking energy: -98.377 Base-Backbone interact. energy: -0.128 local terms energy: -104.706741 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -356.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.522761 (E_RNA) where: Base-Base interactions energy: -246.043 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.106 local terms energy: -110.374209 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -313.501122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.501122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.501122 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -81.013 Base-Backbone interact. energy: -1.677 local terms energy: -101.300763 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -26.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -207.665382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.665382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.665382 (E_RNA) where: Base-Base interactions energy: -125.845 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.181 local terms energy: -81.639419 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -199.967713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.967713 (E_RNA) where: Base-Base interactions energy: -129.464 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.611 local terms energy: -69.892985 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -6.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -126.665305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.665305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.665305 (E_RNA) where: Base-Base interactions energy: -56.587 where: short stacking energy: -29.845 Base-Backbone interact. energy: -0.353 local terms energy: -69.725911 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -393.240973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.240973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.240973 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.594 local terms energy: -125.903022 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -382.358077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358077 (E_RNA) where: Base-Base interactions energy: -263.202 where: short stacking energy: -117.341 Base-Backbone interact. energy: -0.633 local terms energy: -118.523469 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -383.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654551 (E_RNA) where: Base-Base interactions energy: -269.355 where: short stacking energy: -118.814 Base-Backbone interact. energy: -0.007 local terms energy: -114.293200 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -33.467 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -371.480521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480521 (E_RNA) where: Base-Base interactions energy: -256.411 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.336 local terms energy: -114.733005 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -322.008482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.008482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008482 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -105.792 Base-Backbone interact. energy: -0.118 local terms energy: -105.556083 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -29.963 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -367.650756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.650756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650756 (E_RNA) where: Base-Base interactions energy: -248.066 where: short stacking energy: -111.716 Base-Backbone interact. energy: -0.694 local terms energy: -118.890856 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -15.524 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -317.795863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.795863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.795863 (E_RNA) where: Base-Base interactions energy: -211.979 where: short stacking energy: -90.561 Base-Backbone interact. energy: -1.302 local terms energy: -104.514272 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.704 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -214.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.918444 (E_RNA) where: Base-Base interactions energy: -132.431 where: short stacking energy: -55.581 Base-Backbone interact. energy: 0.046 local terms energy: -82.533273 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -188.566694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.566694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.566694 (E_RNA) where: Base-Base interactions energy: -109.793 where: short stacking energy: -48.246 Base-Backbone interact. energy: -0.054 local terms energy: -78.719012 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.409 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -105.464058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.464058 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -37.622 Base-Backbone interact. energy: -0.835 local terms energy: -62.998501 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.812 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -385.334399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.334399 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -109.325 Base-Backbone interact. energy: -0.003 local terms energy: -119.063975 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -20.422 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: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -382.860170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.860170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.860170 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -112.580 Base-Backbone interact. energy: 0.515 local terms energy: -119.728953 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -16.731 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: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -377.825189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.825189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.825189 (E_RNA) where: Base-Base interactions energy: -259.030 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.056 local terms energy: -118.739120 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -370.741312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741312 (E_RNA) where: Base-Base interactions energy: -255.033 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.004 local terms energy: -115.704324 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -361.215247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.215247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.215247 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -101.196 Base-Backbone interact. energy: -1.198 local terms energy: -118.409154 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -17.954 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -343.257344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.257344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.257344 (E_RNA) where: Base-Base interactions energy: -230.355 where: short stacking energy: -100.421 Base-Backbone interact. energy: -0.096 local terms energy: -112.806498 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -313.959298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959298 (E_RNA) where: Base-Base interactions energy: -209.006 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.258 local terms energy: -104.695481 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -28.773 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: 392 Temperature: 1.250000 Total energy: -222.644163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.644163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.644163 (E_RNA) where: Base-Base interactions energy: -133.407 where: short stacking energy: -56.135 Base-Backbone interact. energy: -1.435 local terms energy: -87.802808 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -189.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.798835 (E_RNA) where: Base-Base interactions energy: -109.600 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.139 local terms energy: -80.060256 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -105.348017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.348017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348017 (E_RNA) where: Base-Base interactions energy: -41.949 where: short stacking energy: -24.686 Base-Backbone interact. energy: -0.098 local terms energy: -63.301336 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: 6.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -382.841586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841586 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.212 local terms energy: -122.561026 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -16.420 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -379.196953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.196953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.196953 (E_RNA) where: Base-Base interactions energy: -254.434 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.280 local terms energy: -124.482892 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -376.166014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.166014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.166014 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -111.838 Base-Backbone interact. energy: 0.165 local terms energy: -117.716450 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -374.699727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.699727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.699727 (E_RNA) where: Base-Base interactions energy: -246.015 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.001 local terms energy: -128.683418 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.025 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -359.555217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.555217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.555217 (E_RNA) where: Base-Base interactions energy: -236.986 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.046 local terms energy: -122.522992 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -357.566751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.566751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.566751 (E_RNA) where: Base-Base interactions energy: -237.401 where: short stacking energy: -104.975 Base-Backbone interact. energy: -0.006 local terms energy: -120.159248 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -302.907479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.907479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.907479 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -89.947 Base-Backbone interact. energy: -0.399 local terms energy: -100.552364 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -24.958 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -267.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.261612 (E_RNA) where: Base-Base interactions energy: -180.224 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.943 local terms energy: -86.095479 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -21.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -187.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.361097 (E_RNA) where: Base-Base interactions energy: -104.081 where: short stacking energy: -48.176 Base-Backbone interact. energy: -1.060 local terms energy: -82.220110 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -110.221836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.221836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.221836 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -34.243 Base-Backbone interact. energy: -0.215 local terms energy: -68.678912 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -396.586443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.586443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.586443 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.011 local terms energy: -136.060195 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -21.141 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -385.973850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.973850 (E_RNA) where: Base-Base interactions energy: -268.868 where: short stacking energy: -123.229 Base-Backbone interact. energy: -0.000 local terms energy: -117.105411 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -387.345694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.345694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.345694 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.943 local terms energy: -124.999604 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -364.520146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.520146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.520146 (E_RNA) where: Base-Base interactions energy: -244.117 where: short stacking energy: -111.074 Base-Backbone interact. energy: -1.077 local terms energy: -119.326414 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -369.230519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.230519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.230519 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -113.893 Base-Backbone interact. energy: -0.358 local terms energy: -118.884227 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.788 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: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -345.461163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.461163 (E_RNA) where: Base-Base interactions energy: -235.939 where: short stacking energy: -103.944 Base-Backbone interact. energy: -0.126 local terms energy: -109.396571 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -307.771510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.771510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.771510 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.068 local terms energy: -82.157805 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -246.066818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.066818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.066818 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -67.125 Base-Backbone interact. energy: 0.464 local terms energy: -72.600982 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -180.319771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.319771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.319771 (E_RNA) where: Base-Base interactions energy: -109.223 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.170 local terms energy: -70.926677 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -4.122 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -117.239517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239517 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -34.673 Base-Backbone interact. energy: -0.135 local terms energy: -67.398373 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: 3.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -396.227857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.227857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.227857 (E_RNA) where: Base-Base interactions energy: -271.365 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.003 local terms energy: -124.860046 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.297 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: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -385.861614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.861614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.861614 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.106 local terms energy: -124.279141 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.545 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: 395 Temperature: 1.000000 Total energy: -375.673677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.673677 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.005 local terms energy: -115.345259 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -36.058 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -376.936740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.936740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.936740 (E_RNA) where: Base-Base interactions energy: -269.934 where: short stacking energy: -122.816 Base-Backbone interact. energy: -0.099 local terms energy: -106.903592 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -363.881270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.881270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.881270 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -108.556 Base-Backbone interact. energy: -0.471 local terms energy: -115.832347 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -352.886395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.886395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.886395 (E_RNA) where: Base-Base interactions energy: -238.808 where: short stacking energy: -109.353 Base-Backbone interact. energy: -0.152 local terms energy: -113.926602 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -315.657060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.657060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.657060 (E_RNA) where: Base-Base interactions energy: -214.809 where: short stacking energy: -92.569 Base-Backbone interact. energy: -0.084 local terms energy: -100.763898 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -280.490204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.490204 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -74.512 Base-Backbone interact. energy: -0.010 local terms energy: -89.148217 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -16.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -180.079741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.079741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.079741 (E_RNA) where: Base-Base interactions energy: -97.301 where: short stacking energy: -55.616 Base-Backbone interact. energy: 1.193 local terms energy: -83.972229 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -98.906491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.906491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.906491 (E_RNA) where: Base-Base interactions energy: -28.606 where: short stacking energy: -22.745 Base-Backbone interact. energy: -1.503 local terms energy: -68.797467 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -13.666 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: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -398.821387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.821387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.821387 (E_RNA) where: Base-Base interactions energy: -271.985 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.706 local terms energy: -126.130658 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -383.302433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.302433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.302433 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -118.570 Base-Backbone interact. energy: -0.124 local terms energy: -119.063208 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -383.092423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.092423 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.010 local terms energy: -130.340582 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -378.006213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.006213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.006213 (E_RNA) where: Base-Base interactions energy: -255.599 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.401 local terms energy: -122.006501 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -34.557 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: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -360.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272754 (E_RNA) where: Base-Base interactions energy: -240.542 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.181 local terms energy: -119.550019 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -32.597 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -346.206538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.206538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.206538 (E_RNA) where: Base-Base interactions energy: -238.890 where: short stacking energy: -99.228 Base-Backbone interact. energy: -0.002 local terms energy: -107.314025 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -341.087387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.087387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.087387 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.055 local terms energy: -99.928322 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -284.620784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.620784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.620784 (E_RNA) where: Base-Base interactions energy: -191.710 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.200 local terms energy: -92.711113 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -164.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197646 (E_RNA) where: Base-Base interactions energy: -87.700 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.652 local terms energy: -75.845767 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.915 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -133.984564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.984564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.984564 (E_RNA) where: Base-Base interactions energy: -67.364 where: short stacking energy: -43.893 Base-Backbone interact. energy: 0.035 local terms energy: -66.655899 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -385.250925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.250925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250925 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.856 local terms energy: -119.996015 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -383.743422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.743422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.743422 (E_RNA) where: Base-Base interactions energy: -256.114 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.046 local terms energy: -127.583667 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -372.308852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.308852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.308852 (E_RNA) where: Base-Base interactions energy: -252.935 where: short stacking energy: -117.749 Base-Backbone interact. energy: -1.519 local terms energy: -117.854215 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -369.736595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.736595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.736595 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -114.051 Base-Backbone interact. energy: 1.597 local terms energy: -121.872459 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.808 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: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -356.843698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.843698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.843698 (E_RNA) where: Base-Base interactions energy: -251.824 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.283 local terms energy: -104.736321 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -352.671366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.671366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.671366 (E_RNA) where: Base-Base interactions energy: -244.127 where: short stacking energy: -101.568 Base-Backbone interact. energy: -0.011 local terms energy: -108.533930 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -31.009 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -326.810061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.810061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.810061 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.076 local terms energy: -105.644230 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -29.085 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: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -269.802896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.802896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.802896 (E_RNA) where: Base-Base interactions energy: -180.552 where: short stacking energy: -72.890 Base-Backbone interact. energy: 0.279 local terms energy: -89.530252 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -159.492119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.492119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.492119 (E_RNA) where: Base-Base interactions energy: -91.357 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.585 local terms energy: -67.549885 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -101.743174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.743174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.743174 (E_RNA) where: Base-Base interactions energy: -29.575 where: short stacking energy: -28.671 Base-Backbone interact. energy: -2.006 local terms energy: -70.161278 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: 1.941 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -397.209100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.209100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.209100 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.021 local terms energy: -131.023418 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -386.794050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.794050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.794050 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -126.216 Base-Backbone interact. energy: -0.635 local terms energy: -127.612562 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -384.427186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.427186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.427186 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.385 local terms energy: -125.546390 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -33.088 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -361.692369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.692369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692369 (E_RNA) where: Base-Base interactions energy: -245.753 where: short stacking energy: -102.760 Base-Backbone interact. energy: -0.014 local terms energy: -115.925075 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -361.314617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.314617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.314617 (E_RNA) where: Base-Base interactions energy: -250.519 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.008 local terms energy: -110.787807 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -363.062531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062531 (E_RNA) where: Base-Base interactions energy: -246.469 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.708 local terms energy: -115.886086 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -38.045 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: 398 Temperature: 1.200000 Total energy: -253.169273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.169273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.169273 (E_RNA) where: Base-Base interactions energy: -169.327 where: short stacking energy: -65.667 Base-Backbone interact. energy: -2.047 local terms energy: -81.794930 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -13.607 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -314.674245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.674245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.674245 (E_RNA) where: Base-Base interactions energy: -216.017 where: short stacking energy: -85.600 Base-Backbone interact. energy: -0.244 local terms energy: -98.413455 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -173.415051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.415051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.415051 (E_RNA) where: Base-Base interactions energy: -98.767 where: short stacking energy: -38.034 Base-Backbone interact. energy: -0.090 local terms energy: -74.557407 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -3.021 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -103.824224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824224 (E_RNA) where: Base-Base interactions energy: -32.864 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.199 local terms energy: -70.761546 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -393.632992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.632992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.632992 (E_RNA) where: Base-Base interactions energy: -263.603 where: short stacking energy: -121.332 Base-Backbone interact. energy: -0.713 local terms energy: -129.317266 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -387.739501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.739501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.739501 (E_RNA) where: Base-Base interactions energy: -262.930 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.002 local terms energy: -124.807472 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -385.493771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.493771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.493771 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.361 local terms energy: -120.245727 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -378.871926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.871926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871926 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.013 local terms energy: -125.346582 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -366.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.065914 (E_RNA) where: Base-Base interactions energy: -248.988 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.074 local terms energy: -117.004524 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -13.475 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -344.323946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323946 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.090 local terms energy: -107.688402 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -263.721770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.721770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.721770 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -73.028 Base-Backbone interact. energy: -0.036 local terms energy: -88.113283 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -15.724 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: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -297.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056529 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.191 local terms energy: -103.019003 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -156.129459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.129459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129459 (E_RNA) where: Base-Base interactions energy: -90.610 where: short stacking energy: -47.241 Base-Backbone interact. energy: 0.388 local terms energy: -65.907913 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -106.089543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.089543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.089543 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -33.751 Base-Backbone interact. energy: 0.129 local terms energy: -67.082583 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -11.301 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: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.915788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.915788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.915788 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.043 local terms energy: -123.734550 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -384.180119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.180119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.180119 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -112.457 Base-Backbone interact. energy: -0.041 local terms energy: -126.584659 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -382.920224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920224 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.365 local terms energy: -119.331637 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -376.897635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.897635 (E_RNA) where: Base-Base interactions energy: -255.606 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.388 local terms energy: -120.904116 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -361.121589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.121589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.121589 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -108.458 Base-Backbone interact. energy: -0.316 local terms energy: -120.550319 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -364.845433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.845433 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.582 local terms energy: -117.060943 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -316.923891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.923891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.923891 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.250 local terms energy: -92.126076 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -11.692 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -251.523299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.523299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.523299 (E_RNA) where: Base-Base interactions energy: -191.548 where: short stacking energy: -75.952 Base-Backbone interact. energy: -0.414 local terms energy: -59.561660 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -143.545288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.545288 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -42.488 Base-Backbone interact. energy: -0.236 local terms energy: -82.933302 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -12.301 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: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -100.600466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.600466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.600466 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -37.331 Base-Backbone interact. energy: 2.419 local terms energy: -63.904931 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -398.828897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.828897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828897 (E_RNA) where: Base-Base interactions energy: -272.771 where: short stacking energy: -128.707 Base-Backbone interact. energy: -0.003 local terms energy: -126.054364 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -389.746048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.746048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.746048 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.017 local terms energy: -133.727667 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -384.073624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073624 (E_RNA) where: Base-Base interactions energy: -263.799 where: short stacking energy: -117.330 Base-Backbone interact. energy: -0.277 local terms energy: -119.997811 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.059 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -372.494620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.494620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.494620 (E_RNA) where: Base-Base interactions energy: -247.949 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.274 local terms energy: -124.271960 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -20.634 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -359.312698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.312698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.312698 (E_RNA) where: Base-Base interactions energy: -236.116 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.073 local terms energy: -123.123456 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -32.592 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -360.101963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.101963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.101963 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.027 local terms energy: -108.498138 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -36.195 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -303.536537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.536537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.536537 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.277 local terms energy: -111.581040 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -256.989108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.989108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.989108 (E_RNA) where: Base-Base interactions energy: -163.287 where: short stacking energy: -72.219 Base-Backbone interact. energy: -1.039 local terms energy: -92.663585 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -105.723129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.723129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.723129 (E_RNA) where: Base-Base interactions energy: -44.457 where: short stacking energy: -35.439 Base-Backbone interact. energy: 0.510 local terms energy: -61.776241 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -127.396669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.396669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.396669 (E_RNA) where: Base-Base interactions energy: -58.550 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.450 local terms energy: -68.396883 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -392.653684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.653684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.653684 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.678 local terms energy: -126.053824 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -384.099430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099430 (E_RNA) where: Base-Base interactions energy: -260.281 where: short stacking energy: -126.349 Base-Backbone interact. energy: -0.062 local terms energy: -123.755755 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -375.844060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.844060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.844060 (E_RNA) where: Base-Base interactions energy: -249.894 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.082 local terms energy: -125.867865 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.506 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -363.371248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371248 (E_RNA) where: Base-Base interactions energy: -246.524 where: short stacking energy: -104.014 Base-Backbone interact. energy: 0.333 local terms energy: -117.180098 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -358.252302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.252302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.252302 (E_RNA) where: Base-Base interactions energy: -242.778 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.047 local terms energy: -115.427235 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -18.328 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -352.378810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.378810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.378810 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.007 local terms energy: -114.653118 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -16.555 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -305.923257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.923257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.923257 (E_RNA) where: Base-Base interactions energy: -205.323 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.085 local terms energy: -100.515449 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -214.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825748 (E_RNA) where: Base-Base interactions energy: -137.751 where: short stacking energy: -61.877 Base-Backbone interact. energy: -0.916 local terms energy: -76.158265 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -9.619 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -129.634390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.634390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.634390 (E_RNA) where: Base-Base interactions energy: -55.497 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.153 local terms energy: -73.985266 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -109.475960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.475960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.475960 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -35.569 Base-Backbone interact. energy: -0.596 local terms energy: -70.393419 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -398.462673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.462673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.462673 (E_RNA) where: Base-Base interactions energy: -269.030 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.313 local terms energy: -129.119097 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -19.002 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -379.991925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.991925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.991925 (E_RNA) where: Base-Base interactions energy: -256.744 where: short stacking energy: -111.025 Base-Backbone interact. energy: -0.745 local terms energy: -122.503061 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.382 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -378.071209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.071209 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.053 local terms energy: -124.597775 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -37.706 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: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -391.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.141943 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.281 local terms energy: -125.388896 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -361.666933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.666933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.666933 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -108.039 Base-Backbone interact. energy: -0.779 local terms energy: -109.109768 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -33.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -358.525328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.525328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.525328 (E_RNA) where: Base-Base interactions energy: -247.033 where: short stacking energy: -109.647 Base-Backbone interact. energy: 0.763 local terms energy: -112.255858 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -303.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.288278 (E_RNA) where: Base-Base interactions energy: -211.365 where: short stacking energy: -86.739 Base-Backbone interact. energy: 2.865 local terms energy: -94.787957 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -23.164 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -122.552629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.552629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.552629 (E_RNA) where: Base-Base interactions energy: -51.300 where: short stacking energy: -49.397 Base-Backbone interact. energy: 0.102 local terms energy: -71.354489 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -3.395 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: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -202.443149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443149 (E_RNA) where: Base-Base interactions energy: -128.598 where: short stacking energy: -50.937 Base-Backbone interact. energy: -1.144 local terms energy: -72.700654 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -107.032448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.032448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.032448 (E_RNA) where: Base-Base interactions energy: -41.035 where: short stacking energy: -31.445 Base-Backbone interact. energy: -0.157 local terms energy: -65.840528 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -391.869833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.869833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.869833 (E_RNA) where: Base-Base interactions energy: -266.392 where: short stacking energy: -119.436 Base-Backbone interact. energy: -0.010 local terms energy: -125.467484 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -35.036 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -387.084442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.084442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.084442 (E_RNA) where: Base-Base interactions energy: -263.330 where: short stacking energy: -120.491 Base-Backbone interact. energy: -0.525 local terms energy: -123.229368 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.008 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -375.031799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.031799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031799 (E_RNA) where: Base-Base interactions energy: -252.518 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.101 local terms energy: -122.412194 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -362.003023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.003023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.003023 (E_RNA) where: Base-Base interactions energy: -248.238 where: short stacking energy: -110.823 Base-Backbone interact. energy: -0.007 local terms energy: -113.758412 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.475 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -369.398553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.398553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398553 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.185 local terms energy: -112.558933 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -361.514604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.514604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.514604 (E_RNA) where: Base-Base interactions energy: -249.417 where: short stacking energy: -107.644 Base-Backbone interact. energy: -0.110 local terms energy: -111.987580 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -9.251 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: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -301.888507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.888507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.888507 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.020 local terms energy: -97.224717 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -127.580865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.580865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.580865 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -50.690 Base-Backbone interact. energy: 2.423 local terms energy: -78.943750 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -9.727 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -206.696466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.696466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.696466 (E_RNA) where: Base-Base interactions energy: -119.475 where: short stacking energy: -50.726 Base-Backbone interact. energy: -0.222 local terms energy: -86.999273 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -8.040 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: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -110.945959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945959 (E_RNA) where: Base-Base interactions energy: -36.794 where: short stacking energy: -34.317 Base-Backbone interact. energy: 2.957 local terms energy: -77.109630 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -396.218651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.218651 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.007 local terms energy: -134.775752 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.068873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.068873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.068873 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.293 local terms energy: -133.487246 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -379.878286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.878286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.878286 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -118.812 Base-Backbone interact. energy: -0.057 local terms energy: -118.719500 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -359.331895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.331895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.331895 (E_RNA) where: Base-Base interactions energy: -243.644 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.071 local terms energy: -115.617094 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -354.921816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.921816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.921816 (E_RNA) where: Base-Base interactions energy: -244.456 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.009 local terms energy: -110.457456 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -344.064480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.064480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.064480 (E_RNA) where: Base-Base interactions energy: -234.297 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.746 local terms energy: -109.021429 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -311.079159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.079159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.079159 (E_RNA) where: Base-Base interactions energy: -208.406 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.032 local terms energy: -102.641562 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -209.442833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.442833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.442833 (E_RNA) where: Base-Base interactions energy: -135.629 where: short stacking energy: -69.586 Base-Backbone interact. energy: -0.180 local terms energy: -73.633526 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -116.390298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.390298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.390298 (E_RNA) where: Base-Base interactions energy: -38.484 where: short stacking energy: -35.671 Base-Backbone interact. energy: 1.176 local terms energy: -79.081811 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -15.117 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -103.675666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.675666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.675666 (E_RNA) where: Base-Base interactions energy: -37.905 where: short stacking energy: -30.992 Base-Backbone interact. energy: -0.353 local terms energy: -65.417463 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -384.218570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.218570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.218570 (E_RNA) where: Base-Base interactions energy: -257.510 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.007 local terms energy: -126.701467 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -388.118728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.118728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.118728 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -122.283 Base-Backbone interact. energy: -0.790 local terms energy: -126.575969 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -360.771379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.771379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.771379 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.717 local terms energy: -118.330162 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -364.020271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.020271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.020271 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.227 local terms energy: -110.146901 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -321.396184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.396184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.396184 (E_RNA) where: Base-Base interactions energy: -221.606 where: short stacking energy: -98.540 Base-Backbone interact. energy: -0.109 local terms energy: -99.681309 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -318.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281162 (E_RNA) where: Base-Base interactions energy: -205.969 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.194 local terms energy: -112.118216 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -25.733 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -312.883355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.883355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.883355 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.009 local terms energy: -109.315483 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -26.609 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -223.862015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.862015 (E_RNA) where: Base-Base interactions energy: -147.450 where: short stacking energy: -49.249 Base-Backbone interact. energy: 0.217 local terms energy: -76.629086 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -114.151538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.151538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.151538 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -25.959 Base-Backbone interact. energy: 0.327 local terms energy: -66.790619 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -108.700047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.700047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.700047 (E_RNA) where: Base-Base interactions energy: -44.603 where: short stacking energy: -41.968 Base-Backbone interact. energy: 0.389 local terms energy: -64.485448 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -17.258 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: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -403.138174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.138174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.138174 (E_RNA) where: Base-Base interactions energy: -272.797 where: short stacking energy: -122.861 Base-Backbone interact. energy: -0.175 local terms energy: -130.166113 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -389.353216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.353216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.353216 (E_RNA) where: Base-Base interactions energy: -270.385 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.001 local terms energy: -118.967907 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -347.750132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750132 (E_RNA) where: Base-Base interactions energy: -237.778 where: short stacking energy: -108.284 Base-Backbone interact. energy: -0.011 local terms energy: -109.960755 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -373.191063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.191063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.191063 (E_RNA) where: Base-Base interactions energy: -248.086 where: short stacking energy: -106.218 Base-Backbone interact. energy: -0.823 local terms energy: -124.282117 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.336 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: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -336.620940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620940 (E_RNA) where: Base-Base interactions energy: -225.022 where: short stacking energy: -98.360 Base-Backbone interact. energy: -0.136 local terms energy: -111.463054 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -350.205160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.205160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.205160 (E_RNA) where: Base-Base interactions energy: -235.181 where: short stacking energy: -108.333 Base-Backbone interact. energy: -0.003 local terms energy: -115.020330 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -317.945583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.945583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.945583 (E_RNA) where: Base-Base interactions energy: -214.098 where: short stacking energy: -95.186 Base-Backbone interact. energy: -0.874 local terms energy: -102.973606 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -10.649 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -212.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.336256 (E_RNA) where: Base-Base interactions energy: -135.448 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.272 local terms energy: -76.617011 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -123.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.891557 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -40.696 Base-Backbone interact. energy: 0.995 local terms energy: -81.357183 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -10.342 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: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -101.338303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.338303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.338303 (E_RNA) where: Base-Base interactions energy: -33.351 where: short stacking energy: -33.497 Base-Backbone interact. energy: -0.245 local terms energy: -67.742159 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -11.326 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -390.717406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717406 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -119.603 Base-Backbone interact. energy: -0.001 local terms energy: -128.472345 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.335 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: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -395.213701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.213701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.213701 (E_RNA) where: Base-Base interactions energy: -265.827 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.624 local terms energy: -128.761981 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -379.423000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.423000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.423000 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.109 local terms energy: -130.344411 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -369.045467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.045467 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.217 local terms energy: -115.724660 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -355.023552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.023552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.023552 (E_RNA) where: Base-Base interactions energy: -244.063 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.084 local terms energy: -110.876553 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -326.898968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.898968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898968 (E_RNA) where: Base-Base interactions energy: -223.207 where: short stacking energy: -97.845 Base-Backbone interact. energy: -1.179 local terms energy: -102.513626 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -301.354324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.354324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.354324 (E_RNA) where: Base-Base interactions energy: -207.867 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.045 local terms energy: -93.441605 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -25.411 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -211.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.725534 (E_RNA) where: Base-Base interactions energy: -127.433 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.268 local terms energy: -84.024158 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -10.075 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -115.843969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.843969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.843969 (E_RNA) where: Base-Base interactions energy: -40.522 where: short stacking energy: -40.210 Base-Backbone interact. energy: -1.234 local terms energy: -74.088688 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -111.316071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.316071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.316071 (E_RNA) where: Base-Base interactions energy: -45.198 where: short stacking energy: -40.063 Base-Backbone interact. energy: 2.587 local terms energy: -68.704985 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -389.924209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.924209 (E_RNA) where: Base-Base interactions energy: -260.364 where: short stacking energy: -115.837 Base-Backbone interact. energy: -0.290 local terms energy: -129.269691 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -395.690100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.690100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.690100 (E_RNA) where: Base-Base interactions energy: -265.279 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.018 local terms energy: -130.393486 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -375.469477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469477 (E_RNA) where: Base-Base interactions energy: -257.331 where: short stacking energy: -119.528 Base-Backbone interact. energy: -0.362 local terms energy: -117.776330 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -371.133492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.133492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.133492 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.347 local terms energy: -113.323990 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -353.396166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396166 (E_RNA) where: Base-Base interactions energy: -239.897 where: short stacking energy: -109.337 Base-Backbone interact. energy: -0.059 local terms energy: -113.440428 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -308.506617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.506617 (E_RNA) where: Base-Base interactions energy: -198.783 where: short stacking energy: -89.029 Base-Backbone interact. energy: -0.012 local terms energy: -109.711331 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -338.981560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.981560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981560 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -101.136 Base-Backbone interact. energy: -0.198 local terms energy: -105.584441 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -30.439 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -197.449056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.449056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.449056 (E_RNA) where: Base-Base interactions energy: -122.620 where: short stacking energy: -51.524 Base-Backbone interact. energy: -0.196 local terms energy: -74.633502 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -125.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.133689 (E_RNA) where: Base-Base interactions energy: -39.883 where: short stacking energy: -39.883 Base-Backbone interact. energy: -0.172 local terms energy: -85.078614 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -106.710927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710927 (E_RNA) where: Base-Base interactions energy: -26.622 where: short stacking energy: -22.697 Base-Backbone interact. energy: 0.769 local terms energy: -80.858610 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -390.238155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.238155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.238155 (E_RNA) where: Base-Base interactions energy: -270.457 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.122 local terms energy: -119.659297 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -388.935691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.935691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.935691 (E_RNA) where: Base-Base interactions energy: -270.749 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.401 local terms energy: -117.785524 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -373.167973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.167973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.167973 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -116.519 Base-Backbone interact. energy: -0.001 local terms energy: -115.340785 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -35.208 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -373.222533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.222533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.222533 (E_RNA) where: Base-Base interactions energy: -252.267 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.661 local terms energy: -120.294474 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -33.935 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -316.788252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.788252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.788252 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.052 local terms energy: -107.917984 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -350.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.749639 (E_RNA) where: Base-Base interactions energy: -236.031 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.106 local terms energy: -114.612050 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -16.127 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -339.216912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.216912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.216912 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.088 local terms energy: -105.993546 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -27.241 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -221.991958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.991958 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.054 local terms energy: -90.125294 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -14.797 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -109.021301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.021301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.021301 (E_RNA) where: Base-Base interactions energy: -43.618 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.474 local terms energy: -64.928937 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -109.960538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.960538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.960538 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.675 local terms energy: -69.087651 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -387.723217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.723217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723217 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.002 local terms energy: -120.803648 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -380.677847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.677847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.677847 (E_RNA) where: Base-Base interactions energy: -257.559 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.017 local terms energy: -123.102011 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -384.413189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.413189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.413189 (E_RNA) where: Base-Base interactions energy: -267.052 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.019 local terms energy: -117.342079 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -372.155801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.155801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.155801 (E_RNA) where: Base-Base interactions energy: -254.851 where: short stacking energy: -115.271 Base-Backbone interact. energy: 0.382 local terms energy: -117.686357 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -15.195 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: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -343.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.824500 (E_RNA) where: Base-Base interactions energy: -230.015 where: short stacking energy: -97.505 Base-Backbone interact. energy: -0.123 local terms energy: -113.685867 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -27.356 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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -342.433298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.433298 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.330 local terms energy: -105.672000 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -307.895456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.895456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.895456 (E_RNA) where: Base-Base interactions energy: -206.270 where: short stacking energy: -90.216 Base-Backbone interact. energy: -0.186 local terms energy: -101.439214 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -14.082 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: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -212.495578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.495578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.495578 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.652 local terms energy: -84.271263 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -111.519635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.519635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.519635 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -36.432 Base-Backbone interact. energy: -0.476 local terms energy: -63.329986 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -106.419862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.419862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419862 (E_RNA) where: Base-Base interactions energy: -36.157 where: short stacking energy: -33.566 Base-Backbone interact. energy: -0.049 local terms energy: -70.213627 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -381.712004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.712004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.712004 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -115.855 Base-Backbone interact. energy: -0.003 local terms energy: -122.274281 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.213 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: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -398.740328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.740328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.740328 (E_RNA) where: Base-Base interactions energy: -268.188 where: short stacking energy: -122.016 Base-Backbone interact. energy: 1.579 local terms energy: -132.131351 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -36.050 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -375.945463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.945463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.945463 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.686 local terms energy: -119.316850 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -33.378 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: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -369.321439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321439 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -119.409 Base-Backbone interact. energy: -0.002 local terms energy: -112.899513 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -371.001701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.001701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.001701 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.087 local terms energy: -119.968454 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.204 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: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -373.584840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584840 (E_RNA) where: Base-Base interactions energy: -253.188 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.004 local terms energy: -120.393361 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -227.746323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.746323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.746323 (E_RNA) where: Base-Base interactions energy: -135.892 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.293 local terms energy: -91.560967 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -12.950 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: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -298.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835059 (E_RNA) where: Base-Base interactions energy: -204.546 where: short stacking energy: -84.694 Base-Backbone interact. energy: -0.847 local terms energy: -93.441093 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -131.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.282134 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -35.824 Base-Backbone interact. energy: -0.007 local terms energy: -89.568429 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -14.941 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -106.310905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310905 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.186 local terms energy: -63.590307 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: 2.410 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: 413 Temperature: 0.900000 Total energy: -400.153474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.153474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153474 (E_RNA) where: Base-Base interactions energy: -270.986 where: short stacking energy: -123.554 Base-Backbone interact. energy: -0.044 local terms energy: -129.123457 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -380.434796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.434796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.434796 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.009 local terms energy: -119.472547 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -382.078022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078022 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.000 local terms energy: -119.405148 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -386.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949705 (E_RNA) where: Base-Base interactions energy: -259.921 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.603 local terms energy: -126.425725 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -362.880024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.880024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880024 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.116 local terms energy: -113.879932 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -14.149 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -364.707622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.707622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707622 (E_RNA) where: Base-Base interactions energy: -247.731 where: short stacking energy: -109.919 Base-Backbone interact. energy: -0.009 local terms energy: -116.968448 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -210.056770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.056770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.056770 (E_RNA) where: Base-Base interactions energy: -131.253 where: short stacking energy: -54.854 Base-Backbone interact. energy: -0.053 local terms energy: -78.750506 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -9.453 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -310.216231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.216231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.216231 (E_RNA) where: Base-Base interactions energy: -207.985 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.088 local terms energy: -102.143122 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.435 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -108.939308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.939308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.939308 (E_RNA) where: Base-Base interactions energy: -28.105 where: short stacking energy: -27.985 Base-Backbone interact. energy: -0.100 local terms energy: -80.734597 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -7.093 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: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -105.392036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.392036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.392036 (E_RNA) where: Base-Base interactions energy: -41.010 where: short stacking energy: -34.624 Base-Backbone interact. energy: 2.231 local terms energy: -66.612415 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -386.663954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.663954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.663954 (E_RNA) where: Base-Base interactions energy: -263.999 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.002 local terms energy: -122.663280 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -389.991185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991185 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -120.559 Base-Backbone interact. energy: -0.002 local terms energy: -119.491009 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.023 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -376.736251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.736251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.736251 (E_RNA) where: Base-Base interactions energy: -256.213 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.366 local terms energy: -120.156913 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.007 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -373.481516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.481516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.481516 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -112.650 Base-Backbone interact. energy: -0.001 local terms energy: -115.113111 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -366.002001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.002001 (E_RNA) where: Base-Base interactions energy: -257.642 where: short stacking energy: -108.399 Base-Backbone interact. energy: -0.004 local terms energy: -108.355709 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -340.968258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.968258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.968258 (E_RNA) where: Base-Base interactions energy: -229.057 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.409 local terms energy: -111.502071 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -325.812388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.812388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.812388 (E_RNA) where: Base-Base interactions energy: -218.053 where: short stacking energy: -90.481 Base-Backbone interact. energy: -0.071 local terms energy: -107.689026 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -31.530 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -233.346792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.346792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.346792 (E_RNA) where: Base-Base interactions energy: -132.675 where: short stacking energy: -60.048 Base-Backbone interact. energy: 0.050 local terms energy: -100.721973 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -109.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.326171 (E_RNA) where: Base-Base interactions energy: -35.581 where: short stacking energy: -33.912 Base-Backbone interact. energy: -0.235 local terms energy: -73.509756 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.362 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: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -108.712624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.712624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712624 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -29.666 Base-Backbone interact. energy: -0.178 local terms energy: -68.861098 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: 2.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -390.984544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.984544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.984544 (E_RNA) where: Base-Base interactions energy: -265.845 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.294 local terms energy: -124.845729 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -374.831883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.831883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.831883 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.007 local terms energy: -119.871600 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.562 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: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -387.691395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.691395 (E_RNA) where: Base-Base interactions energy: -262.858 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.345 local terms energy: -124.488805 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -370.816964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.816964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.816964 (E_RNA) where: Base-Base interactions energy: -257.465 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.997 local terms energy: -112.355038 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -352.878275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.878275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.878275 (E_RNA) where: Base-Base interactions energy: -233.154 where: short stacking energy: -94.554 Base-Backbone interact. energy: -1.670 local terms energy: -118.054595 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -17.379 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -344.810227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.810227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.810227 (E_RNA) where: Base-Base interactions energy: -243.997 where: short stacking energy: -96.408 Base-Backbone interact. energy: -1.241 local terms energy: -99.572554 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -344.917202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.917202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.917202 (E_RNA) where: Base-Base interactions energy: -232.976 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.032 local terms energy: -111.909839 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -205.969832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.969832 (E_RNA) where: Base-Base interactions energy: -121.392 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.456 local terms energy: -84.122026 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -10.736 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -100.318705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.318705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318705 (E_RNA) where: Base-Base interactions energy: -39.471 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.851 local terms energy: -59.996216 where: bonds (distance) C4'-P energy: -4.641 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -113.453778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.453778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.453778 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.063 local terms energy: -75.628796 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -4.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -394.504107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504107 (E_RNA) where: Base-Base interactions energy: -265.781 where: short stacking energy: -119.377 Base-Backbone interact. energy: -0.806 local terms energy: -127.917216 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.385 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -382.466493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.466493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.466493 (E_RNA) where: Base-Base interactions energy: -260.007 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.016 local terms energy: -122.442793 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.267 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: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -367.508805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.508805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508805 (E_RNA) where: Base-Base interactions energy: -250.282 where: short stacking energy: -112.928 Base-Backbone interact. energy: -0.018 local terms energy: -117.208539 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -19.403 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -369.545175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.545175 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -113.629 Base-Backbone interact. energy: -0.042 local terms energy: -119.196590 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -366.470651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.470651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.470651 (E_RNA) where: Base-Base interactions energy: -254.366 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.030 local terms energy: -112.074752 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -15.529 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: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -346.472773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.472773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472773 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.675 local terms energy: -107.917817 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -30.303 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -319.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.865053 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -89.752 Base-Backbone interact. energy: 0.783 local terms energy: -107.326121 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -207.990862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.990862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.990862 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.650 local terms energy: -73.674518 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -106.734041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734041 (E_RNA) where: Base-Base interactions energy: -33.894 where: short stacking energy: -31.928 Base-Backbone interact. energy: -0.307 local terms energy: -72.532656 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.667 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -101.840923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.840923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.840923 (E_RNA) where: Base-Base interactions energy: -27.261 where: short stacking energy: -26.595 Base-Backbone interact. energy: 0.216 local terms energy: -74.795238 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -16.323 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -389.717867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.717867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717867 (E_RNA) where: Base-Base interactions energy: -264.466 where: short stacking energy: -117.063 Base-Backbone interact. energy: 0.902 local terms energy: -126.154003 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -375.833647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.833647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.833647 (E_RNA) where: Base-Base interactions energy: -253.568 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.598 local terms energy: -121.667601 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -32.874 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -382.237385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.237385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.237385 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.001 local terms energy: -127.910212 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -377.398234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.398234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.398234 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.396 local terms energy: -118.378156 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -366.975998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.975998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.975998 (E_RNA) where: Base-Base interactions energy: -251.997 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.128 local terms energy: -114.851208 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -32.895 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -351.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.769059 (E_RNA) where: Base-Base interactions energy: -238.211 where: short stacking energy: -102.234 Base-Backbone interact. energy: -0.366 local terms energy: -113.192808 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -316.668242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.668242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.668242 (E_RNA) where: Base-Base interactions energy: -208.669 where: short stacking energy: -92.991 Base-Backbone interact. energy: -0.016 local terms energy: -107.983058 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -203.474655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474655 (E_RNA) where: Base-Base interactions energy: -123.960 where: short stacking energy: -55.866 Base-Backbone interact. energy: 1.235 local terms energy: -80.749717 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -118.740674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.740674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.740674 (E_RNA) where: Base-Base interactions energy: -50.731 where: short stacking energy: -40.887 Base-Backbone interact. energy: 0.284 local terms energy: -68.293997 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -103.162876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.162876 (E_RNA) where: Base-Base interactions energy: -36.135 where: short stacking energy: -28.338 Base-Backbone interact. energy: 2.925 local terms energy: -69.952483 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: 4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -397.266030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.266030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.266030 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -120.123 Base-Backbone interact. energy: -1.160 local terms energy: -128.278891 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -381.425890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.425890 (E_RNA) where: Base-Base interactions energy: -252.028 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.038 local terms energy: -129.359264 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -17.783 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: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -387.158039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.158039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.158039 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -122.478 Base-Backbone interact. energy: -0.251 local terms energy: -117.969250 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -13.770 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -366.343289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.343289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.343289 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -115.297 Base-Backbone interact. energy: 0.563 local terms energy: -121.445063 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -358.326136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.326136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.326136 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.563 local terms energy: -119.888783 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -353.640256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.640256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.640256 (E_RNA) where: Base-Base interactions energy: -233.066 where: short stacking energy: -106.423 Base-Backbone interact. energy: -0.039 local terms energy: -120.535979 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -318.398105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.398105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.398105 (E_RNA) where: Base-Base interactions energy: -213.659 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.101 local terms energy: -104.638522 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -222.095991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.095991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.095991 (E_RNA) where: Base-Base interactions energy: -123.484 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.131 local terms energy: -98.480963 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -16.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -107.102848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.102848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.102848 (E_RNA) where: Base-Base interactions energy: -30.598 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.159 local terms energy: -76.345474 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: 0.626 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -122.765580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.765580 (E_RNA) where: Base-Base interactions energy: -50.634 where: short stacking energy: -34.786 Base-Backbone interact. energy: -0.267 local terms energy: -71.864716 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -393.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077129 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.662 local terms energy: -128.984386 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -388.617022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.617022 (E_RNA) where: Base-Base interactions energy: -269.317 where: short stacking energy: -121.749 Base-Backbone interact. energy: -1.121 local terms energy: -118.179526 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -38.278 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: 419 Temperature: 1.000000 Total energy: -382.819277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.819277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.819277 (E_RNA) where: Base-Base interactions energy: -260.015 where: short stacking energy: -120.461 Base-Backbone interact. energy: -0.326 local terms energy: -122.478146 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -370.342608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342608 (E_RNA) where: Base-Base interactions energy: -244.366 where: short stacking energy: -111.846 Base-Backbone interact. energy: -0.271 local terms energy: -125.705868 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -356.650416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.650416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.650416 (E_RNA) where: Base-Base interactions energy: -255.015 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.009 local terms energy: -101.627090 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -29.670 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -353.042172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.042172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.042172 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.021 local terms energy: -112.186293 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.049 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -303.296679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.296679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.296679 (E_RNA) where: Base-Base interactions energy: -198.351 where: short stacking energy: -92.145 Base-Backbone interact. energy: -0.146 local terms energy: -104.800026 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -210.290000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.290000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.290000 (E_RNA) where: Base-Base interactions energy: -123.529 where: short stacking energy: -53.080 Base-Backbone interact. energy: 0.117 local terms energy: -86.877336 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -11.808 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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -109.179972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.179972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.179972 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -32.006 Base-Backbone interact. energy: -0.217 local terms energy: -74.203727 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -10.592 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -108.522044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522044 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -37.194 Base-Backbone interact. energy: -0.448 local terms energy: -57.956399 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: 0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -392.995562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995562 (E_RNA) where: Base-Base interactions energy: -268.662 where: short stacking energy: -125.250 Base-Backbone interact. energy: -0.003 local terms energy: -124.330591 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -389.367404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.367404 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.003 local terms energy: -131.492373 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -386.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453773 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -124.955 Base-Backbone interact. energy: -0.607 local terms energy: -117.101724 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.778 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -371.231066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.231066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.231066 (E_RNA) where: Base-Base interactions energy: -256.307 where: short stacking energy: -120.405 Base-Backbone interact. energy: -0.788 local terms energy: -114.136691 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -365.466266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.466266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.466266 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -110.610 Base-Backbone interact. energy: -0.123 local terms energy: -118.546091 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -17.212 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: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -354.824316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.824316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.824316 (E_RNA) where: Base-Base interactions energy: -245.173 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.054 local terms energy: -109.597329 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -15.718 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -314.397862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.397862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.397862 (E_RNA) where: Base-Base interactions energy: -199.584 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.771 local terms energy: -114.042676 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -223.758691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.758691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.758691 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -57.405 Base-Backbone interact. energy: -0.637 local terms energy: -83.496790 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.435 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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -106.947159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947159 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -36.733 Base-Backbone interact. energy: 0.207 local terms energy: -63.446355 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -108.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.453987 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.037 local terms energy: -58.342890 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: 5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -391.157723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.157723 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.057 local terms energy: -128.603493 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.897 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: 421 Temperature: 0.950000 Total energy: -380.611340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.611340 (E_RNA) where: Base-Base interactions energy: -255.037 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.230 local terms energy: -125.343869 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -379.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777237 (E_RNA) where: Base-Base interactions energy: -260.395 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.124 local terms energy: -119.258717 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.509 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -367.701035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.701035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.701035 (E_RNA) where: Base-Base interactions energy: -262.156 where: short stacking energy: -113.260 Base-Backbone interact. energy: -0.111 local terms energy: -105.434215 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -34.198 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -379.861146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.861146 (E_RNA) where: Base-Base interactions energy: -254.416 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.001 local terms energy: -125.444389 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -357.181516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181516 (E_RNA) where: Base-Base interactions energy: -241.960 where: short stacking energy: -103.010 Base-Backbone interact. energy: 0.189 local terms energy: -115.411217 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -316.290074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.290074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.290074 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -97.684 Base-Backbone interact. energy: -0.167 local terms energy: -97.649036 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -29.325 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -238.232861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232861 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -65.473 Base-Backbone interact. energy: -0.495 local terms energy: -96.876198 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -114.328879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328879 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.458 local terms energy: -65.127352 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: 3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -107.726895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.726895 (E_RNA) where: Base-Base interactions energy: -55.457 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.357 local terms energy: -51.912768 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -10.266 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 4.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -388.387220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.387220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387220 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -114.471 Base-Backbone interact. energy: -0.076 local terms energy: -123.140300 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -385.778507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.778507 (E_RNA) where: Base-Base interactions energy: -264.024 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.085 local terms energy: -121.669520 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -380.393712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.393712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.393712 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -112.781 Base-Backbone interact. energy: -0.003 local terms energy: -118.844573 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -364.527268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.527268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.527268 (E_RNA) where: Base-Base interactions energy: -245.138 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.000 local terms energy: -119.388384 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -373.725086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.725086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.725086 (E_RNA) where: Base-Base interactions energy: -259.639 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.639 local terms energy: -113.447422 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -347.243349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.243349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.243349 (E_RNA) where: Base-Base interactions energy: -242.193 where: short stacking energy: -101.001 Base-Backbone interact. energy: -0.110 local terms energy: -104.940352 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -30.328 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -306.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.916970 (E_RNA) where: Base-Base interactions energy: -205.897 where: short stacking energy: -89.037 Base-Backbone interact. energy: 0.691 local terms energy: -101.711017 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -25.204 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: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -244.882881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.882881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.882881 (E_RNA) where: Base-Base interactions energy: -157.499 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.101 local terms energy: -87.282970 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -110.822394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.822394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.822394 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -38.995 Base-Backbone interact. energy: -0.341 local terms energy: -70.393541 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -126.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.030952 (E_RNA) where: Base-Base interactions energy: -56.759 where: short stacking energy: -39.688 Base-Backbone interact. energy: 2.021 local terms energy: -71.293217 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -398.189935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.189935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.189935 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -124.925 Base-Backbone interact. energy: -0.064 local terms energy: -126.532616 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.998 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -388.679813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679813 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -121.591 Base-Backbone interact. energy: -0.730 local terms energy: -123.863693 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -380.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.515383 (E_RNA) where: Base-Base interactions energy: -256.740 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.001 local terms energy: -123.774763 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -367.493757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.493757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.493757 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.012 local terms energy: -118.170622 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -361.463978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463978 (E_RNA) where: Base-Base interactions energy: -254.745 where: short stacking energy: -100.315 Base-Backbone interact. energy: 2.336 local terms energy: -109.055192 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -17.526 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: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -346.979111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979111 (E_RNA) where: Base-Base interactions energy: -234.433 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.102 local terms energy: -112.443494 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -359.564862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.564862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.564862 (E_RNA) where: Base-Base interactions energy: -248.292 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.124 local terms energy: -111.148924 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -237.465369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.465369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.465369 (E_RNA) where: Base-Base interactions energy: -153.304 where: short stacking energy: -69.816 Base-Backbone interact. energy: 0.732 local terms energy: -84.892873 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -110.172747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172747 (E_RNA) where: Base-Base interactions energy: -50.724 where: short stacking energy: -46.581 Base-Backbone interact. energy: -0.197 local terms energy: -59.251608 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -7.629 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: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -104.516288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.516288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.516288 (E_RNA) where: Base-Base interactions energy: -31.732 where: short stacking energy: -31.066 Base-Backbone interact. energy: -0.504 local terms energy: -72.280350 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -2.904 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -395.039471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.039471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.039471 (E_RNA) where: Base-Base interactions energy: -267.370 where: short stacking energy: -113.487 Base-Backbone interact. energy: -0.124 local terms energy: -127.545719 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.978 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -380.279160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.279160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.279160 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -120.573 Base-Backbone interact. energy: -0.002 local terms energy: -120.566539 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -373.556147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.556147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.556147 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -112.716 Base-Backbone interact. energy: -0.241 local terms energy: -112.372187 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -365.941321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941321 (E_RNA) where: Base-Base interactions energy: -242.004 where: short stacking energy: -113.022 Base-Backbone interact. energy: -0.007 local terms energy: -123.930340 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -38.590 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: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -363.023415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.023415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.023415 (E_RNA) where: Base-Base interactions energy: -241.953 where: short stacking energy: -105.531 Base-Backbone interact. energy: -0.245 local terms energy: -120.825467 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -360.107809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107809 (E_RNA) where: Base-Base interactions energy: -250.535 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.445 local terms energy: -109.127111 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -357.744524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.744524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.744524 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.592 local terms energy: -112.664751 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -214.771783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.771783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.771783 (E_RNA) where: Base-Base interactions energy: -129.945 where: short stacking energy: -62.308 Base-Backbone interact. energy: -0.094 local terms energy: -84.733375 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -15.549 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -129.266535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.266535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.266535 (E_RNA) where: Base-Base interactions energy: -53.298 where: short stacking energy: -52.007 Base-Backbone interact. energy: -0.112 local terms energy: -75.856338 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -106.595983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.595983 (E_RNA) where: Base-Base interactions energy: -40.551 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.294 local terms energy: -65.750947 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -393.307597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.307597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.307597 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -120.630 Base-Backbone interact. energy: 0.190 local terms energy: -127.961861 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -36.621 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -383.514654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.514654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.514654 (E_RNA) where: Base-Base interactions energy: -264.529 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.001 local terms energy: -118.984171 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -376.831298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.831298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.831298 (E_RNA) where: Base-Base interactions energy: -249.962 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.154 local terms energy: -126.715687 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -381.184930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.184930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.184930 (E_RNA) where: Base-Base interactions energy: -258.351 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.724 local terms energy: -122.109910 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -358.974667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.974667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.974667 (E_RNA) where: Base-Base interactions energy: -244.776 where: short stacking energy: -110.117 Base-Backbone interact. energy: -0.025 local terms energy: -114.173799 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -336.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.681089 (E_RNA) where: Base-Base interactions energy: -234.211 where: short stacking energy: -99.615 Base-Backbone interact. energy: -0.752 local terms energy: -101.717867 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.199 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -317.124229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.124229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.124229 (E_RNA) where: Base-Base interactions energy: -215.559 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.066 local terms energy: -101.499483 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -218.138065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.138065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.138065 (E_RNA) where: Base-Base interactions energy: -137.622 where: short stacking energy: -59.093 Base-Backbone interact. energy: -0.315 local terms energy: -80.201804 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -114.959673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.959673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.959673 (E_RNA) where: Base-Base interactions energy: -51.340 where: short stacking energy: -31.552 Base-Backbone interact. energy: 4.018 local terms energy: -67.637017 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: 4.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -102.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.899302 (E_RNA) where: Base-Base interactions energy: -41.166 where: short stacking energy: -21.582 Base-Backbone interact. energy: 0.311 local terms energy: -62.044722 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: 9.119 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: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -390.271176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.271176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.271176 (E_RNA) where: Base-Base interactions energy: -265.672 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.055 local terms energy: -124.543650 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.260 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: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -379.771522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.771522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.771522 (E_RNA) where: Base-Base interactions energy: -261.881 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.031 local terms energy: -117.859835 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -33.986 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -371.649958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649958 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.106 local terms energy: -113.058110 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -374.414414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414414 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.247 local terms energy: -118.486084 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -354.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.229965 (E_RNA) where: Base-Base interactions energy: -238.722 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.103 local terms energy: -115.404515 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.192 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -341.605860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.605860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.605860 (E_RNA) where: Base-Base interactions energy: -232.569 where: short stacking energy: -100.810 Base-Backbone interact. energy: 1.109 local terms energy: -110.146253 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -296.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.312026 (E_RNA) where: Base-Base interactions energy: -198.365 where: short stacking energy: -88.004 Base-Backbone interact. energy: -1.056 local terms energy: -96.890215 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -12.064 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -218.448353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.448353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.448353 (E_RNA) where: Base-Base interactions energy: -138.060 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.352 local terms energy: -80.036536 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -9.887 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: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -110.673923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.673923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.673923 (E_RNA) where: Base-Base interactions energy: -47.653 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.179 local terms energy: -62.842526 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -4.295 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -104.388110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.388110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.388110 (E_RNA) where: Base-Base interactions energy: -29.460 where: short stacking energy: -22.179 Base-Backbone interact. energy: 0.436 local terms energy: -75.363684 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -399.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.294717 (E_RNA) where: Base-Base interactions energy: -274.866 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.212 local terms energy: -124.216545 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -385.174908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.174908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.174908 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.001 local terms energy: -125.082939 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -378.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.422833 (E_RNA) where: Base-Base interactions energy: -255.840 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.400 local terms energy: -122.182673 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -342.526180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.526180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.526180 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.498 local terms energy: -103.927601 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -356.627997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.627997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.627997 (E_RNA) where: Base-Base interactions energy: -248.977 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.007 local terms energy: -107.644124 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -344.009738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.009738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.009738 (E_RNA) where: Base-Base interactions energy: -235.282 where: short stacking energy: -105.380 Base-Backbone interact. energy: 2.168 local terms energy: -110.895744 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -313.122685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.122685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.122685 (E_RNA) where: Base-Base interactions energy: -198.968 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.680 local terms energy: -113.474946 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -127.949418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.949418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.949418 (E_RNA) where: Base-Base interactions energy: -54.508 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.086 local terms energy: -73.354998 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: 0.674 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: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -215.049304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.049304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.049304 (E_RNA) where: Base-Base interactions energy: -127.043 where: short stacking energy: -68.167 Base-Backbone interact. energy: -1.269 local terms energy: -86.737297 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -104.224466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.224466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.224466 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -36.306 Base-Backbone interact. energy: -0.046 local terms energy: -66.900526 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -389.666862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666862 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.555 local terms energy: -122.774152 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -372.594126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594126 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -113.834 Base-Backbone interact. energy: -1.646 local terms energy: -111.746110 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -386.989101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.989101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.989101 (E_RNA) where: Base-Base interactions energy: -266.299 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.564 local terms energy: -120.126154 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -358.048373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048373 (E_RNA) where: Base-Base interactions energy: -250.763 where: short stacking energy: -106.768 Base-Backbone interact. energy: -0.516 local terms energy: -106.769380 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -360.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744257 (E_RNA) where: Base-Base interactions energy: -236.088 where: short stacking energy: -107.972 Base-Backbone interact. energy: -0.001 local terms energy: -124.655041 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -315.723137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.723137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.723137 (E_RNA) where: Base-Base interactions energy: -209.967 where: short stacking energy: -90.553 Base-Backbone interact. energy: 0.217 local terms energy: -105.973957 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -24.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -325.691708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.691708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.691708 (E_RNA) where: Base-Base interactions energy: -215.248 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.077 local terms energy: -110.366670 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -136.234389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.234389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.234389 (E_RNA) where: Base-Base interactions energy: -65.406 where: short stacking energy: -46.273 Base-Backbone interact. energy: 0.868 local terms energy: -71.697148 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -211.020482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.020482 (E_RNA) where: Base-Base interactions energy: -134.574 where: short stacking energy: -61.582 Base-Backbone interact. energy: 0.412 local terms energy: -76.858573 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -105.185926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.185926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.185926 (E_RNA) where: Base-Base interactions energy: -48.615 where: short stacking energy: -44.482 Base-Backbone interact. energy: 0.075 local terms energy: -56.645932 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: 1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -397.683794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.683794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.683794 (E_RNA) where: Base-Base interactions energy: -276.721 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.214 local terms energy: -120.748781 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -398.341187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.341187 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -118.507 Base-Backbone interact. energy: -0.766 local terms energy: -126.355856 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -378.313528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.313528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.313528 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.109 local terms energy: -126.338045 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -371.513717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.513717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.513717 (E_RNA) where: Base-Base interactions energy: -246.409 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.532 local terms energy: -124.572001 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -345.494872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.494872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.494872 (E_RNA) where: Base-Base interactions energy: -229.748 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.067 local terms energy: -115.680031 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -345.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.951977 (E_RNA) where: Base-Base interactions energy: -234.483 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.046 local terms energy: -111.423327 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -28.851 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -312.118713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.118713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.118713 (E_RNA) where: Base-Base interactions energy: -195.730 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.684 local terms energy: -115.704543 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -222.540074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540074 (E_RNA) where: Base-Base interactions energy: -137.766 where: short stacking energy: -65.451 Base-Backbone interact. energy: 0.086 local terms energy: -84.860182 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -117.805794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.805794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.805794 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -37.894 Base-Backbone interact. energy: -0.275 local terms energy: -76.099033 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -113.232313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.232313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.232313 (E_RNA) where: Base-Base interactions energy: -47.166 where: short stacking energy: -35.797 Base-Backbone interact. energy: 0.447 local terms energy: -66.512713 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -396.301527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.301527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.301527 (E_RNA) where: Base-Base interactions energy: -269.930 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.575 local terms energy: -125.796654 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -387.550502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.550502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.550502 (E_RNA) where: Base-Base interactions energy: -269.535 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.153 local terms energy: -117.861913 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -379.887705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.887705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887705 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -117.647 Base-Backbone interact. energy: 0.520 local terms energy: -119.533596 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.703 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -370.919404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.919404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.919404 (E_RNA) where: Base-Base interactions energy: -240.932 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.008 local terms energy: -129.979445 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.252 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: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -362.125650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.125650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.125650 (E_RNA) where: Base-Base interactions energy: -244.096 where: short stacking energy: -111.296 Base-Backbone interact. energy: -0.097 local terms energy: -117.932220 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -344.018539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.018539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.018539 (E_RNA) where: Base-Base interactions energy: -239.932 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.068 local terms energy: -104.018739 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -309.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.665793 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.010 local terms energy: -110.445897 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -241.618919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.618919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.618919 (E_RNA) where: Base-Base interactions energy: -153.101 where: short stacking energy: -68.979 Base-Backbone interact. energy: -0.925 local terms energy: -87.593094 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -120.298223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.298223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.298223 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -43.270 Base-Backbone interact. energy: 0.644 local terms energy: -66.466335 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -99.652216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.652216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.652216 (E_RNA) where: Base-Base interactions energy: -33.132 where: short stacking energy: -33.132 Base-Backbone interact. energy: -0.308 local terms energy: -66.211395 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -389.598690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.598690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598690 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -115.699 Base-Backbone interact. energy: -0.009 local terms energy: -126.449473 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -388.978208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978208 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.300 local terms energy: -123.657012 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -19.359 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: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -386.390207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.390207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.390207 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.293 local terms energy: -118.944704 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -33.253 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -365.897739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.897739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.897739 (E_RNA) where: Base-Base interactions energy: -246.908 where: short stacking energy: -113.563 Base-Backbone interact. energy: -0.125 local terms energy: -118.864756 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -365.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.239882 (E_RNA) where: Base-Base interactions energy: -246.780 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.102 local terms energy: -118.358080 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -33.043 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: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -310.210577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210577 (E_RNA) where: Base-Base interactions energy: -199.744 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.568 local terms energy: -109.897803 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -334.616541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.616541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.616541 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.617 local terms energy: -118.572853 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -213.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.811614 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.067 local terms energy: -71.963834 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -119.752778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.752778 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.128 local terms energy: -56.802713 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -106.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.099764 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.380 local terms energy: -64.079200 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -386.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.979765 (E_RNA) where: Base-Base interactions energy: -272.029 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.164 local terms energy: -114.787091 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -16.617 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -376.271766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.271766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271766 (E_RNA) where: Base-Base interactions energy: -259.390 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.098 local terms energy: -116.783489 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -33.823 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: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -376.860201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.860201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.860201 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.048 local terms energy: -124.447768 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -16.567 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -366.282941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.282941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.282941 (E_RNA) where: Base-Base interactions energy: -243.272 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.433 local terms energy: -122.577995 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -37.002 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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -361.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.686558 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.142 local terms energy: -115.960882 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -342.933527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.933527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.933527 (E_RNA) where: Base-Base interactions energy: -232.928 where: short stacking energy: -104.168 Base-Backbone interact. energy: -0.055 local terms energy: -109.950854 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -322.678821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678821 (E_RNA) where: Base-Base interactions energy: -226.369 where: short stacking energy: -95.128 Base-Backbone interact. energy: -0.077 local terms energy: -96.233016 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -207.520451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.520451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.520451 (E_RNA) where: Base-Base interactions energy: -119.378 where: short stacking energy: -68.191 Base-Backbone interact. energy: -0.059 local terms energy: -88.083491 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -13.661 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: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -107.783445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.783445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.783445 (E_RNA) where: Base-Base interactions energy: -41.875 where: short stacking energy: -38.144 Base-Backbone interact. energy: -1.497 local terms energy: -64.411542 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: 3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -105.997852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.997852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.997852 (E_RNA) where: Base-Base interactions energy: -36.444 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.442 local terms energy: -69.111622 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -387.893824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893824 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.498 local terms energy: -120.567816 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.471 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: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.032297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032297 (E_RNA) where: Base-Base interactions energy: -262.134 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.001 local terms energy: -120.897222 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.342 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: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -374.192976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.192976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.192976 (E_RNA) where: Base-Base interactions energy: -257.928 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.101 local terms energy: -116.164397 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -380.109443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.109443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.109443 (E_RNA) where: Base-Base interactions energy: -249.005 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.489 local terms energy: -130.615603 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -353.991871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.991871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991871 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.712 local terms energy: -109.615398 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -342.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.762860 (E_RNA) where: Base-Base interactions energy: -235.432 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.637 local terms energy: -106.694237 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.303 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -346.576273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.576273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576273 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.332 local terms energy: -105.906250 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -127.457933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.457933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.457933 (E_RNA) where: Base-Base interactions energy: -56.252 where: short stacking energy: -50.717 Base-Backbone interact. energy: 0.024 local terms energy: -71.230582 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -12.624 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: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -210.009114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.009114 (E_RNA) where: Base-Base interactions energy: -130.341 where: short stacking energy: -49.538 Base-Backbone interact. energy: -0.919 local terms energy: -78.748944 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -112.816696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.816696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.816696 (E_RNA) where: Base-Base interactions energy: -45.207 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.475 local terms energy: -67.134537 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -0.934 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -386.280974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.280974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.280974 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -111.019 Base-Backbone interact. energy: -0.893 local terms energy: -119.644002 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -383.173645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173645 (E_RNA) where: Base-Base interactions energy: -255.292 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.005 local terms energy: -127.876437 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.889 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -383.686608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686608 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.094 local terms energy: -123.261917 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -375.305676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305676 (E_RNA) where: Base-Base interactions energy: -252.807 where: short stacking energy: -108.959 Base-Backbone interact. energy: -0.097 local terms energy: -122.402078 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.410 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -362.543797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.543797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.543797 (E_RNA) where: Base-Base interactions energy: -246.541 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.302 local terms energy: -115.701104 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -33.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -345.543688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.543688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.543688 (E_RNA) where: Base-Base interactions energy: -237.202 where: short stacking energy: -96.606 Base-Backbone interact. energy: 0.030 local terms energy: -108.372167 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -345.342588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.342588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.342588 (E_RNA) where: Base-Base interactions energy: -238.269 where: short stacking energy: -94.937 Base-Backbone interact. energy: 0.471 local terms energy: -107.544597 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -120.750424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.750424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.750424 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -33.712 Base-Backbone interact. energy: -0.118 local terms energy: -76.594431 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -13.422 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -196.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.992755 (E_RNA) where: Base-Base interactions energy: -120.447 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.526 local terms energy: -76.019619 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -9.377 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: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -111.851536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851536 (E_RNA) where: Base-Base interactions energy: -40.809 where: short stacking energy: -22.897 Base-Backbone interact. energy: -0.644 local terms energy: -70.399098 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -17.766 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: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -385.987187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.987187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.987187 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -122.342 Base-Backbone interact. energy: 0.106 local terms energy: -123.995523 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.528 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -382.880652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.880652 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.097 local terms energy: -120.890392 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -377.419540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.419540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.419540 (E_RNA) where: Base-Base interactions energy: -258.393 where: short stacking energy: -116.705 Base-Backbone interact. energy: -0.668 local terms energy: -118.358933 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -13.329 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -376.398579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.398579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.398579 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -107.906 Base-Backbone interact. energy: -1.271 local terms energy: -119.338382 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -376.243143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.243143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.243143 (E_RNA) where: Base-Base interactions energy: -251.292 where: short stacking energy: -106.979 Base-Backbone interact. energy: -0.323 local terms energy: -124.628249 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -34.687 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: 435 Temperature: 1.150000 Total energy: -355.095811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.095811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.095811 (E_RNA) where: Base-Base interactions energy: -242.679 where: short stacking energy: -102.312 Base-Backbone interact. energy: -0.072 local terms energy: -112.344745 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -33.302 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: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -341.560414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.560414 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -100.643 Base-Backbone interact. energy: -0.507 local terms energy: -110.547303 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -185.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.352410 (E_RNA) where: Base-Base interactions energy: -99.125 where: short stacking energy: -51.730 Base-Backbone interact. energy: -1.133 local terms energy: -85.094826 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -117.950706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.950706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.950706 (E_RNA) where: Base-Base interactions energy: -61.683 where: short stacking energy: -43.214 Base-Backbone interact. energy: -0.606 local terms energy: -55.661473 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -125.393004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.393004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.393004 (E_RNA) where: Base-Base interactions energy: -55.087 where: short stacking energy: -51.084 Base-Backbone interact. energy: -0.095 local terms energy: -70.210857 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -5.513 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: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -392.105853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.105853 (E_RNA) where: Base-Base interactions energy: -267.820 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.094 local terms energy: -124.192128 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -393.396674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.396674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.396674 (E_RNA) where: Base-Base interactions energy: -271.744 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.053 local terms energy: -121.600306 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -376.327032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.327032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327032 (E_RNA) where: Base-Base interactions energy: -257.786 where: short stacking energy: -112.005 Base-Backbone interact. energy: -0.330 local terms energy: -118.211266 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -12.551 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -380.005140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.005140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.005140 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.324 local terms energy: -122.223593 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -363.065537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.065537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.065537 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -106.069 Base-Backbone interact. energy: -2.360 local terms energy: -118.826584 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -14.450 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -360.571946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.571946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.571946 (E_RNA) where: Base-Base interactions energy: -242.499 where: short stacking energy: -109.297 Base-Backbone interact. energy: -0.406 local terms energy: -117.667152 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -14.944 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: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -334.861532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.861532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.861532 (E_RNA) where: Base-Base interactions energy: -225.660 where: short stacking energy: -97.546 Base-Backbone interact. energy: -0.367 local terms energy: -108.833670 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -193.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774154 (E_RNA) where: Base-Base interactions energy: -111.732 where: short stacking energy: -45.063 Base-Backbone interact. energy: -0.622 local terms energy: -81.420327 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -113.420125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.420125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.420125 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -34.091 Base-Backbone interact. energy: -0.133 local terms energy: -72.263030 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -107.838872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.838872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.838872 (E_RNA) where: Base-Base interactions energy: -39.108 where: short stacking energy: -31.948 Base-Backbone interact. energy: -1.155 local terms energy: -67.576188 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -391.338071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.338071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.338071 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.217 local terms energy: -124.459696 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -18.384 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: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.282762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.282762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.282762 (E_RNA) where: Base-Base interactions energy: -262.455 where: short stacking energy: -112.165 Base-Backbone interact. energy: -0.765 local terms energy: -121.062631 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -377.776350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.776350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.776350 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -111.585 Base-Backbone interact. energy: -0.379 local terms energy: -116.307540 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -15.936 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -368.931727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.931727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.931727 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -107.869 Base-Backbone interact. energy: 2.326 local terms energy: -118.325490 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -33.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -369.380436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.380436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380436 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.714 local terms energy: -108.496094 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -14.059 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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -329.735394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.735394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.735394 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -98.600 Base-Backbone interact. energy: -1.042 local terms energy: -103.379726 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -337.801645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.801645 (E_RNA) where: Base-Base interactions energy: -226.647 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.044 local terms energy: -111.110580 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -212.433987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.433987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433987 (E_RNA) where: Base-Base interactions energy: -131.597 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.957 local terms energy: -79.879908 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -5.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -120.810972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.810972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.810972 (E_RNA) where: Base-Base interactions energy: -46.875 where: short stacking energy: -33.515 Base-Backbone interact. energy: 0.053 local terms energy: -73.988912 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -110.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083500 (E_RNA) where: Base-Base interactions energy: -52.078 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.017 local terms energy: -57.987857 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -0.874 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: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -385.470276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470276 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.176 local terms energy: -122.630257 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -381.113528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.113528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113528 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.297 local terms energy: -127.343312 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -382.183752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183752 (E_RNA) where: Base-Base interactions energy: -253.461 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.074 local terms energy: -128.648450 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -370.562482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.562482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.562482 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.140 local terms energy: -111.792854 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -360.387919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.387919 (E_RNA) where: Base-Base interactions energy: -241.931 where: short stacking energy: -107.658 Base-Backbone interact. energy: 0.214 local terms energy: -118.670666 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -317.894116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894116 (E_RNA) where: Base-Base interactions energy: -225.637 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.029 local terms energy: -92.227766 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.615 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: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -348.300237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.300237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.300237 (E_RNA) where: Base-Base interactions energy: -237.218 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.452 local terms energy: -110.629848 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -211.547028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.547028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.547028 (E_RNA) where: Base-Base interactions energy: -122.114 where: short stacking energy: -59.195 Base-Backbone interact. energy: 0.160 local terms energy: -89.593476 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -124.196350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.196350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.196350 (E_RNA) where: Base-Base interactions energy: -52.681 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.275 local terms energy: -71.240247 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.859 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -123.383693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.383693 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -44.024 Base-Backbone interact. energy: 3.192 local terms energy: -77.521162 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -8.022 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -382.238813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.238813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.238813 (E_RNA) where: Base-Base interactions energy: -250.338 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.049 local terms energy: -131.851887 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -34.602 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: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -387.295479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.295479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.295479 (E_RNA) where: Base-Base interactions energy: -251.698 where: short stacking energy: -115.543 Base-Backbone interact. energy: -0.016 local terms energy: -135.581828 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -382.068936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.068936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.068936 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -116.973 Base-Backbone interact. energy: -0.345 local terms energy: -120.318997 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -360.415912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415912 (E_RNA) where: Base-Base interactions energy: -250.966 where: short stacking energy: -117.583 Base-Backbone interact. energy: -0.414 local terms energy: -109.035381 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -356.083244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.083244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083244 (E_RNA) where: Base-Base interactions energy: -239.365 where: short stacking energy: -104.626 Base-Backbone interact. energy: 0.508 local terms energy: -117.226626 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -354.311977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.311977 (E_RNA) where: Base-Base interactions energy: -242.797 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.006 local terms energy: -111.508552 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -16.625 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -310.231360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.231360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.231360 (E_RNA) where: Base-Base interactions energy: -218.067 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.327 local terms energy: -91.837991 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -28.407 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -201.253524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.253524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.253524 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -56.164 Base-Backbone interact. energy: 0.056 local terms energy: -83.762646 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -161.849139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.849139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.849139 (E_RNA) where: Base-Base interactions energy: -83.811 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.541 local terms energy: -77.496680 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -101.696441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.696441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.696441 (E_RNA) where: Base-Base interactions energy: -32.145 where: short stacking energy: -27.896 Base-Backbone interact. energy: 0.931 local terms energy: -70.482032 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -389.834713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.834713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.834713 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.030 local terms energy: -130.338908 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -379.212776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.212776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.212776 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -110.502 Base-Backbone interact. energy: -0.252 local terms energy: -121.810153 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -378.892602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.892602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.892602 (E_RNA) where: Base-Base interactions energy: -252.417 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.219 local terms energy: -126.257010 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -372.638715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638715 (E_RNA) where: Base-Base interactions energy: -254.677 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.031 local terms energy: -117.930655 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.750 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -359.385582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.385582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.385582 (E_RNA) where: Base-Base interactions energy: -240.280 where: short stacking energy: -108.207 Base-Backbone interact. energy: -0.659 local terms energy: -118.446095 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -347.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255315 (E_RNA) where: Base-Base interactions energy: -231.023 where: short stacking energy: -99.969 Base-Backbone interact. energy: -0.435 local terms energy: -115.797783 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -16.267 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -349.624515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.624515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.624515 (E_RNA) where: Base-Base interactions energy: -234.683 where: short stacking energy: -104.778 Base-Backbone interact. energy: -0.034 local terms energy: -114.908157 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -198.123327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.123327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.123327 (E_RNA) where: Base-Base interactions energy: -118.257 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.964 local terms energy: -78.901595 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -132.323523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.323523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.323523 (E_RNA) where: Base-Base interactions energy: -64.032 where: short stacking energy: -37.302 Base-Backbone interact. energy: 0.012 local terms energy: -68.303276 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -14.054 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -120.001263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.001263 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.918 local terms energy: -71.333498 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -388.786279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.786279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.786279 (E_RNA) where: Base-Base interactions energy: -261.222 where: short stacking energy: -118.765 Base-Backbone interact. energy: -0.009 local terms energy: -127.555059 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.593 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -371.837721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.837721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837721 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -108.353 Base-Backbone interact. energy: -0.039 local terms energy: -120.504642 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -15.926 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -370.466435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.466435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.466435 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.042 local terms energy: -117.312060 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -370.237951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.237951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.237951 (E_RNA) where: Base-Base interactions energy: -254.782 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.387 local terms energy: -115.068972 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -369.300616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.300616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.300616 (E_RNA) where: Base-Base interactions energy: -246.666 where: short stacking energy: -112.272 Base-Backbone interact. energy: 0.426 local terms energy: -123.061172 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -362.849512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.849512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.849512 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -111.772 Base-Backbone interact. energy: -0.233 local terms energy: -116.074764 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -37.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -335.868549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.868549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.868549 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -101.644 Base-Backbone interact. energy: -0.109 local terms energy: -106.241511 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -28.236 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -211.568570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.568570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.568570 (E_RNA) where: Base-Base interactions energy: -126.829 where: short stacking energy: -52.183 Base-Backbone interact. energy: -0.566 local terms energy: -84.174005 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -11.311 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: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -117.621928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.621928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.621928 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -38.310 Base-Backbone interact. energy: -1.004 local terms energy: -71.667176 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -8.338 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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -109.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.137972 (E_RNA) where: Base-Base interactions energy: -34.972 where: short stacking energy: -34.004 Base-Backbone interact. energy: 1.512 local terms energy: -75.677885 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -9.394 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -387.172725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.172725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.172725 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.009 local terms energy: -123.655254 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.301 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: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -384.947251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.947251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947251 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.245 local terms energy: -123.847101 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -384.113240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.113240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.113240 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -112.920 Base-Backbone interact. energy: 0.095 local terms energy: -129.566035 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -366.783578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.783578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783578 (E_RNA) where: Base-Base interactions energy: -255.377 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.226 local terms energy: -111.180025 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -372.355959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.355959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.355959 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.005 local terms energy: -114.249447 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -38.315 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -350.098685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.098685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.098685 (E_RNA) where: Base-Base interactions energy: -240.880 where: short stacking energy: -108.669 Base-Backbone interact. energy: -0.088 local terms energy: -109.130471 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -28.496 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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -323.661789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.661789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.661789 (E_RNA) where: Base-Base interactions energy: -220.749 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.007 local terms energy: -102.905818 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -29.005 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: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -214.156217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.156217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.156217 (E_RNA) where: Base-Base interactions energy: -120.968 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.693 local terms energy: -92.495374 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -11.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -113.619993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619993 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -39.314 Base-Backbone interact. energy: 0.522 local terms energy: -62.599010 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -106.088990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.088990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.088990 (E_RNA) where: Base-Base interactions energy: -31.900 where: short stacking energy: -31.900 Base-Backbone interact. energy: 2.171 local terms energy: -76.360691 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -404.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.019222 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.571 local terms energy: -131.933067 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -37.825 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -400.062975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.062975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.062975 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.626 local terms energy: -136.728586 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -377.353866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353866 (E_RNA) where: Base-Base interactions energy: -256.099 where: short stacking energy: -122.282 Base-Backbone interact. energy: -0.023 local terms energy: -121.232340 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -381.147490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147490 (E_RNA) where: Base-Base interactions energy: -268.159 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.938 local terms energy: -112.051060 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -35.868 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -368.513655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.513655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.513655 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.347 local terms energy: -119.867870 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -15.986 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -344.822579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.822579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.822579 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.029 local terms energy: -111.406552 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -324.779785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.779785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.779785 (E_RNA) where: Base-Base interactions energy: -209.740 where: short stacking energy: -92.354 Base-Backbone interact. energy: -0.017 local terms energy: -115.021956 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -30.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -202.749684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.749684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.749684 (E_RNA) where: Base-Base interactions energy: -124.974 where: short stacking energy: -63.344 Base-Backbone interact. energy: 1.669 local terms energy: -79.444372 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -123.912998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.912998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.912998 (E_RNA) where: Base-Base interactions energy: -52.109 where: short stacking energy: -34.302 Base-Backbone interact. energy: 1.578 local terms energy: -73.382468 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -0.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -102.554388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.554388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.554388 (E_RNA) where: Base-Base interactions energy: -31.030 where: short stacking energy: -26.509 Base-Backbone interact. energy: 1.047 local terms energy: -72.571016 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -4.687 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: 444 Temperature: 0.900000 Total energy: -390.497593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.497593 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -122.707 Base-Backbone interact. energy: -1.214 local terms energy: -127.185996 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -383.676420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.676420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.676420 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.043 local terms energy: -122.157185 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.415 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: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -377.608251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.608251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.608251 (E_RNA) where: Base-Base interactions energy: -250.475 where: short stacking energy: -109.907 Base-Backbone interact. energy: -1.643 local terms energy: -125.489588 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -375.778912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.778912 (E_RNA) where: Base-Base interactions energy: -264.764 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.004 local terms energy: -111.011225 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -360.425691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.425691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.425691 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -112.017 Base-Backbone interact. energy: 0.213 local terms energy: -124.423322 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -343.783527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.783527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.783527 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -101.404 Base-Backbone interact. energy: -0.347 local terms energy: -114.053231 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -16.266 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: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -336.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.533806 (E_RNA) where: Base-Base interactions energy: -225.200 where: short stacking energy: -98.343 Base-Backbone interact. energy: -0.036 local terms energy: -111.297495 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -225.147822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.147822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.147822 (E_RNA) where: Base-Base interactions energy: -145.564 where: short stacking energy: -70.390 Base-Backbone interact. energy: -0.093 local terms energy: -79.490875 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -116.472135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.472135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.472135 (E_RNA) where: Base-Base interactions energy: -47.944 where: short stacking energy: -47.944 Base-Backbone interact. energy: 0.764 local terms energy: -69.291607 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -5.627 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -123.471974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.471974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.471974 (E_RNA) where: Base-Base interactions energy: -63.913 where: short stacking energy: -33.480 Base-Backbone interact. energy: -0.624 local terms energy: -58.935033 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: 3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -392.951968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.951968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951968 (E_RNA) where: Base-Base interactions energy: -269.347 where: short stacking energy: -117.214 Base-Backbone interact. energy: -1.025 local terms energy: -122.579779 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -384.285003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.285003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.285003 (E_RNA) where: Base-Base interactions energy: -262.336 where: short stacking energy: -113.073 Base-Backbone interact. energy: 0.651 local terms energy: -122.599923 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -35.271 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -377.774320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.774320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.774320 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -116.032 Base-Backbone interact. energy: 0.005 local terms energy: -118.369114 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -363.368735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.368735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.368735 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -110.442 Base-Backbone interact. energy: -2.004 local terms energy: -111.393052 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -34.735 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -356.584749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584749 (E_RNA) where: Base-Base interactions energy: -239.423 where: short stacking energy: -99.097 Base-Backbone interact. energy: -0.241 local terms energy: -116.920605 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -15.328 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: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -336.900378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.900378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.900378 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -103.250 Base-Backbone interact. energy: 1.459 local terms energy: -108.028272 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -29.679 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: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -321.446184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.446184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.446184 (E_RNA) where: Base-Base interactions energy: -220.968 where: short stacking energy: -95.157 Base-Backbone interact. energy: -0.537 local terms energy: -99.940755 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -241.154641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.154641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.154641 (E_RNA) where: Base-Base interactions energy: -153.211 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.094 local terms energy: -87.849508 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -117.586249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.586249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.586249 (E_RNA) where: Base-Base interactions energy: -44.666 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.509 local terms energy: -72.412104 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -0.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -120.678795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.678795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.678795 (E_RNA) where: Base-Base interactions energy: -51.796 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.467 local terms energy: -68.415477 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -386.411701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.411701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.411701 (E_RNA) where: Base-Base interactions energy: -261.998 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.280 local terms energy: -124.133270 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -395.236564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236564 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.471 local terms energy: -122.391774 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -370.939614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.939614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.939614 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -113.053 Base-Backbone interact. energy: -1.161 local terms energy: -122.538709 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -364.877254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.877254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.877254 (E_RNA) where: Base-Base interactions energy: -243.113 where: short stacking energy: -106.607 Base-Backbone interact. energy: 1.362 local terms energy: -123.126561 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -360.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.312356 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.001 local terms energy: -115.601438 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -13.607 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: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -359.136665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.136665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.136665 (E_RNA) where: Base-Base interactions energy: -240.514 where: short stacking energy: -104.576 Base-Backbone interact. energy: 0.241 local terms energy: -118.864070 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -323.556455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.556455 (E_RNA) where: Base-Base interactions energy: -227.633 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.536 local terms energy: -95.387192 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -25.201 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -238.821909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.821909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.821909 (E_RNA) where: Base-Base interactions energy: -157.562 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.904 local terms energy: -80.355849 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -111.885262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.885262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.885262 (E_RNA) where: Base-Base interactions energy: -44.972 where: short stacking energy: -36.759 Base-Backbone interact. energy: 0.019 local terms energy: -66.931328 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -12.246 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -119.414889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.414889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.414889 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -37.998 Base-Backbone interact. energy: -0.175 local terms energy: -80.836252 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -387.608562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.608562 (E_RNA) where: Base-Base interactions energy: -272.506 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.002 local terms energy: -115.100497 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -38.583 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: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -392.638677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.638677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.638677 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.031 local terms energy: -130.680079 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -19.867 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: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.534190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.534190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534190 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -116.521 Base-Backbone interact. energy: -0.702 local terms energy: -122.164452 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -368.131553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131553 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.006 local terms energy: -124.212026 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.799 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: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -365.412991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.412991 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.004 local terms energy: -118.456562 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -363.716539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.716539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.716539 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -116.434 Base-Backbone interact. energy: -0.579 local terms energy: -117.515033 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -317.412731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.412731 (E_RNA) where: Base-Base interactions energy: -207.905 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.047 local terms energy: -109.460420 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -243.509159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.509159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.509159 (E_RNA) where: Base-Base interactions energy: -162.825 where: short stacking energy: -64.934 Base-Backbone interact. energy: -0.271 local terms energy: -80.412670 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -16.219 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: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -119.555731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.555731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.555731 (E_RNA) where: Base-Base interactions energy: -44.621 where: short stacking energy: -44.621 Base-Backbone interact. energy: 0.252 local terms energy: -75.187191 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -10.272 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: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -114.880807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.880807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.880807 (E_RNA) where: Base-Base interactions energy: -48.788 where: short stacking energy: -40.300 Base-Backbone interact. energy: -0.320 local terms energy: -65.772342 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -400.827278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.827278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.827278 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -122.123 Base-Backbone interact. energy: 0.524 local terms energy: -129.492472 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -37.483 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -383.822690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.822690 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -122.289 Base-Backbone interact. energy: -0.007 local terms energy: -123.603577 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -378.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.350722 (E_RNA) where: Base-Base interactions energy: -251.963 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.240 local terms energy: -126.147763 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -379.726179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726179 (E_RNA) where: Base-Base interactions energy: -263.570 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.003 local terms energy: -116.152381 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -38.004 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -353.046426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.046426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.046426 (E_RNA) where: Base-Base interactions energy: -261.353 where: short stacking energy: -117.128 Base-Backbone interact. energy: -1.069 local terms energy: -90.623947 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -9.322 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -32.189 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: 448 Temperature: 1.150000 Total energy: -315.127657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.127657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.127657 (E_RNA) where: Base-Base interactions energy: -206.037 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.146 local terms energy: -108.945113 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -311.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738934 (E_RNA) where: Base-Base interactions energy: -197.805 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.384 local terms energy: -113.550257 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -27.848 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: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -235.968523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.968523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.968523 (E_RNA) where: Base-Base interactions energy: -148.449 where: short stacking energy: -67.839 Base-Backbone interact. energy: -1.002 local terms energy: -86.517350 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -113.734766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.734766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.734766 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.223 local terms energy: -70.589502 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -109.121722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.121722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.121722 (E_RNA) where: Base-Base interactions energy: -27.661 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.309 local terms energy: -81.151440 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -397.714180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.714180 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -115.561 Base-Backbone interact. energy: -0.352 local terms energy: -133.601400 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -391.914762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.914762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.914762 (E_RNA) where: Base-Base interactions energy: -271.410 where: short stacking energy: -121.641 Base-Backbone interact. energy: -0.019 local terms energy: -120.486203 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -386.433191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.433191 (E_RNA) where: Base-Base interactions energy: -263.076 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.082 local terms energy: -123.275576 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -376.200230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.200230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.200230 (E_RNA) where: Base-Base interactions energy: -253.950 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.826 local terms energy: -121.423707 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -14.396 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -365.914485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.914485 (E_RNA) where: Base-Base interactions energy: -247.632 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.777 local terms energy: -117.506271 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -338.398041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.398041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.398041 (E_RNA) where: Base-Base interactions energy: -231.421 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.016 local terms energy: -106.960557 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -30.176 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: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -352.321470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.321470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.321470 (E_RNA) where: Base-Base interactions energy: -237.415 where: short stacking energy: -106.124 Base-Backbone interact. energy: -0.010 local terms energy: -114.896031 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.064 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -126.404679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.404679 (E_RNA) where: Base-Base interactions energy: -44.614 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.157 local terms energy: -81.633800 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -201.330227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.330227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.330227 (E_RNA) where: Base-Base interactions energy: -121.647 where: short stacking energy: -61.749 Base-Backbone interact. energy: -0.062 local terms energy: -79.621597 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -112.158063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158063 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -39.035 Base-Backbone interact. energy: 0.759 local terms energy: -71.885610 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -380.194229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194229 (E_RNA) where: Base-Base interactions energy: -256.720 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.965 local terms energy: -122.509135 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -394.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.518208 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -119.369 Base-Backbone interact. energy: 0.099 local terms energy: -127.012541 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.900153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900153 (E_RNA) where: Base-Base interactions energy: -256.272 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.550 local terms energy: -120.078283 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -39.412 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: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -373.944286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.944286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.944286 (E_RNA) where: Base-Base interactions energy: -254.047 where: short stacking energy: -112.828 Base-Backbone interact. energy: -0.021 local terms energy: -119.876181 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -376.285206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285206 (E_RNA) where: Base-Base interactions energy: -255.322 where: short stacking energy: -111.866 Base-Backbone interact. energy: -0.024 local terms energy: -120.938425 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -20.072 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -360.333730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.333730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.333730 (E_RNA) where: Base-Base interactions energy: -245.772 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.054 local terms energy: -114.508117 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -335.381866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.381866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.381866 (E_RNA) where: Base-Base interactions energy: -229.250 where: short stacking energy: -103.669 Base-Backbone interact. energy: -0.026 local terms energy: -106.105680 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -114.220040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220040 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -41.457 Base-Backbone interact. energy: 0.278 local terms energy: -73.025171 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -208.950272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.950272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.950272 (E_RNA) where: Base-Base interactions energy: -118.428 where: short stacking energy: -51.897 Base-Backbone interact. energy: -1.231 local terms energy: -89.290840 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -12.653 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: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -107.954474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.954474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.954474 (E_RNA) where: Base-Base interactions energy: -44.134 where: short stacking energy: -42.431 Base-Backbone interact. energy: -1.073 local terms energy: -62.746776 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -4.698 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -388.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.556235 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.001 local terms energy: -120.085840 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -379.678597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.678597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.678597 (E_RNA) where: Base-Base interactions energy: -257.431 where: short stacking energy: -117.553 Base-Backbone interact. energy: -0.830 local terms energy: -121.417687 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.921 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -368.619720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.619720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.619720 (E_RNA) where: Base-Base interactions energy: -257.500 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.418 local terms energy: -110.701142 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -374.233131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233131 (E_RNA) where: Base-Base interactions energy: -257.052 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.042 local terms energy: -117.138949 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.415 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: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -360.464255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.464255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.464255 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -107.308 Base-Backbone interact. energy: -0.168 local terms energy: -116.582879 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -309.606662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.606662 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -97.541 Base-Backbone interact. energy: 0.208 local terms energy: -101.457978 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -351.413236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.413236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.413236 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -103.144 Base-Backbone interact. energy: -1.194 local terms energy: -108.693236 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -33.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -223.217816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.217816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.217816 (E_RNA) where: Base-Base interactions energy: -135.256 where: short stacking energy: -67.393 Base-Backbone interact. energy: -0.019 local terms energy: -87.943045 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -110.537321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.537321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.537321 (E_RNA) where: Base-Base interactions energy: -46.103 where: short stacking energy: -35.281 Base-Backbone interact. energy: -0.158 local terms energy: -64.276472 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -123.058638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.058638 (E_RNA) where: Base-Base interactions energy: -44.219 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.248 local terms energy: -78.591303 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -409.650154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.650154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.650154 (E_RNA) where: Base-Base interactions energy: -282.300 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.116 local terms energy: -127.233748 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -34.392 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: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -383.480978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480978 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -108.645 Base-Backbone interact. energy: -0.303 local terms energy: -125.939364 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -361.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.802580 (E_RNA) where: Base-Base interactions energy: -252.766 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.023 local terms energy: -109.014164 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -363.511350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.511350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.511350 (E_RNA) where: Base-Base interactions energy: -247.183 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.023 local terms energy: -116.305670 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -361.424046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.424046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.424046 (E_RNA) where: Base-Base interactions energy: -244.511 where: short stacking energy: -108.938 Base-Backbone interact. energy: -0.417 local terms energy: -116.496462 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.759 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -308.665848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.665848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.665848 (E_RNA) where: Base-Base interactions energy: -207.728 where: short stacking energy: -84.827 Base-Backbone interact. energy: -0.214 local terms energy: -100.723578 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -22.333 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: 452 Temperature: 1.200000 Total energy: -344.078235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.078235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.078235 (E_RNA) where: Base-Base interactions energy: -231.762 where: short stacking energy: -100.899 Base-Backbone interact. energy: -0.219 local terms energy: -112.096690 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -233.317279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.317279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.317279 (E_RNA) where: Base-Base interactions energy: -140.578 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.583 local terms energy: -92.157093 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -7.698 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -114.917100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917100 (E_RNA) where: Base-Base interactions energy: -45.711 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.572 local terms energy: -68.633915 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -10.423 flat angles P-C4'-P energy: -12.467 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -106.191912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.191912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.191912 (E_RNA) where: Base-Base interactions energy: -28.069 where: short stacking energy: -27.652 Base-Backbone interact. energy: 0.386 local terms energy: -78.509517 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -391.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010080 (E_RNA) where: Base-Base interactions energy: -269.828 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.285 local terms energy: -120.897183 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.086 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -389.401457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.401457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.401457 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.353 local terms energy: -120.708285 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -19.269 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -375.346903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.346903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.346903 (E_RNA) where: Base-Base interactions energy: -255.225 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.797 local terms energy: -119.324885 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -369.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.251466 (E_RNA) where: Base-Base interactions energy: -247.381 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.376 local terms energy: -121.494350 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -30.667 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -362.536650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.536650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.536650 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -97.371 Base-Backbone interact. energy: -0.529 local terms energy: -117.824031 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -318.095225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.095225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.095225 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.469 local terms energy: -106.860798 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.372 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -336.229924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.229924 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.001 local terms energy: -106.177890 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -30.675 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: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -223.861772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.861772 (E_RNA) where: Base-Base interactions energy: -146.741 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.359 local terms energy: -76.761811 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -120.245947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.245947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.245947 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.008 local terms energy: -74.563277 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -112.275393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.275393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.275393 (E_RNA) where: Base-Base interactions energy: -38.925 where: short stacking energy: -38.925 Base-Backbone interact. energy: -0.316 local terms energy: -73.034460 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -14.873 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -392.818340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.818340 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.002 local terms energy: -127.358049 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -372.656518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.656518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.656518 (E_RNA) where: Base-Base interactions energy: -253.458 where: short stacking energy: -114.185 Base-Backbone interact. energy: -0.078 local terms energy: -119.121102 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -376.863006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.863006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.863006 (E_RNA) where: Base-Base interactions energy: -253.225 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.002 local terms energy: -123.636623 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -364.138841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.138841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.138841 (E_RNA) where: Base-Base interactions energy: -254.313 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.074 local terms energy: -109.751598 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -359.020069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.020069 (E_RNA) where: Base-Base interactions energy: -244.454 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.435 local terms energy: -114.130476 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -329.177906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.177906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.177906 (E_RNA) where: Base-Base interactions energy: -231.173 where: short stacking energy: -94.422 Base-Backbone interact. energy: -0.255 local terms energy: -97.749460 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -346.130686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.130686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.130686 (E_RNA) where: Base-Base interactions energy: -238.047 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.033 local terms energy: -108.049926 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -32.774 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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -223.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.403266 (E_RNA) where: Base-Base interactions energy: -146.000 where: short stacking energy: -75.039 Base-Backbone interact. energy: 0.741 local terms energy: -78.143749 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -118.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677099 (E_RNA) where: Base-Base interactions energy: -47.326 where: short stacking energy: -39.287 Base-Backbone interact. energy: -0.135 local terms energy: -71.216069 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -137.913226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.913226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.913226 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -38.611 Base-Backbone interact. energy: 1.004 local terms energy: -73.242847 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -389.928755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928755 (E_RNA) where: Base-Base interactions energy: -270.309 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.004 local terms energy: -119.615961 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -16.746 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -398.149259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.149259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.149259 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -129.377 Base-Backbone interact. energy: 1.239 local terms energy: -131.779358 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.186 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -381.065922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.065922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.065922 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.213 local terms energy: -129.366855 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -32.110 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -367.344391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344391 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -117.810 Base-Backbone interact. energy: -0.684 local terms energy: -109.816845 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -343.629287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.629287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.629287 (E_RNA) where: Base-Base interactions energy: -232.007 where: short stacking energy: -99.775 Base-Backbone interact. energy: -0.728 local terms energy: -110.893907 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -339.860064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.860064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.860064 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.135 local terms energy: -99.075151 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -338.098057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.098057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.098057 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.069 local terms energy: -100.670462 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -252.653083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.653083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.653083 (E_RNA) where: Base-Base interactions energy: -169.246 where: short stacking energy: -72.814 Base-Backbone interact. energy: -1.345 local terms energy: -82.062061 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -124.723480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.723480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.723480 (E_RNA) where: Base-Base interactions energy: -69.014 where: short stacking energy: -49.995 Base-Backbone interact. energy: -1.614 local terms energy: -54.094685 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -115.274696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.274696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.274696 (E_RNA) where: Base-Base interactions energy: -42.316 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.950 local terms energy: -72.008120 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 1.655 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: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -400.432446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.432446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.432446 (E_RNA) where: Base-Base interactions energy: -272.372 where: short stacking energy: -115.294 Base-Backbone interact. energy: -0.000 local terms energy: -128.060205 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -387.155569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155569 (E_RNA) where: Base-Base interactions energy: -271.171 where: short stacking energy: -118.160 Base-Backbone interact. energy: -0.061 local terms energy: -115.923909 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -378.965444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.965444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.965444 (E_RNA) where: Base-Base interactions energy: -262.223 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.306 local terms energy: -116.436551 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -17.341 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -374.141196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.141196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.141196 (E_RNA) where: Base-Base interactions energy: -253.241 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.001 local terms energy: -120.898983 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -32.598 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: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -361.086707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086707 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.006 local terms energy: -114.362460 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -348.754198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.754198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.754198 (E_RNA) where: Base-Base interactions energy: -236.799 where: short stacking energy: -107.137 Base-Backbone interact. energy: -0.034 local terms energy: -111.920581 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -312.949323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.949323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.949323 (E_RNA) where: Base-Base interactions energy: -207.668 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.059 local terms energy: -105.222799 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -208.494175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.494175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.494175 (E_RNA) where: Base-Base interactions energy: -122.911 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.411 local terms energy: -85.172532 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -118.293199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.293199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.293199 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.247 local terms energy: -72.647722 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.792 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: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -113.199569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.199569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.199569 (E_RNA) where: Base-Base interactions energy: -40.804 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.334 local terms energy: -72.060753 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -390.680168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.680168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.680168 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -130.884 Base-Backbone interact. energy: -0.723 local terms energy: -123.547416 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -17.072 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -389.400594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400594 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -121.975 Base-Backbone interact. energy: 0.218 local terms energy: -125.105417 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -371.063862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.063862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.063862 (E_RNA) where: Base-Base interactions energy: -250.128 where: short stacking energy: -115.425 Base-Backbone interact. energy: -0.172 local terms energy: -120.763394 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -377.575863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.575863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.575863 (E_RNA) where: Base-Base interactions energy: -253.443 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.188 local terms energy: -123.944319 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -358.552632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552632 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.054 local terms energy: -114.492559 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -30.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -340.023422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.023422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.023422 (E_RNA) where: Base-Base interactions energy: -233.787 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.168 local terms energy: -106.068563 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -324.381422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.381422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.381422 (E_RNA) where: Base-Base interactions energy: -213.943 where: short stacking energy: -89.551 Base-Backbone interact. energy: 0.491 local terms energy: -110.929360 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -250.184525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.184525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.184525 (E_RNA) where: Base-Base interactions energy: -157.417 where: short stacking energy: -71.360 Base-Backbone interact. energy: -0.079 local terms energy: -92.687982 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -6.968 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -108.784442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.784442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.784442 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.388 local terms energy: -63.056562 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -11.773 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -106.659947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.659947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659947 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -34.620 Base-Backbone interact. energy: -0.083 local terms energy: -65.384735 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -3.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -407.699469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.699469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.699469 (E_RNA) where: Base-Base interactions energy: -269.261 where: short stacking energy: -120.999 Base-Backbone interact. energy: -0.593 local terms energy: -137.845230 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -386.284309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.284309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.284309 (E_RNA) where: Base-Base interactions energy: -253.440 where: short stacking energy: -116.148 Base-Backbone interact. energy: -0.131 local terms energy: -132.712931 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -383.890573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890573 (E_RNA) where: Base-Base interactions energy: -260.709 where: short stacking energy: -112.502 Base-Backbone interact. energy: 0.683 local terms energy: -123.865374 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.214 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -376.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.645109 (E_RNA) where: Base-Base interactions energy: -258.268 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.288 local terms energy: -118.089294 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -364.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.347518 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -115.230 Base-Backbone interact. energy: -0.525 local terms energy: -101.150180 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -355.236662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.236662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.236662 (E_RNA) where: Base-Base interactions energy: -240.458 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.001 local terms energy: -114.777628 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -321.898725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.898725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.898725 (E_RNA) where: Base-Base interactions energy: -210.528 where: short stacking energy: -101.455 Base-Backbone interact. energy: -0.531 local terms energy: -110.839704 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -243.550578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550578 (E_RNA) where: Base-Base interactions energy: -163.284 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.244 local terms energy: -80.022664 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -117.375260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.375260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.375260 (E_RNA) where: Base-Base interactions energy: -47.071 where: short stacking energy: -37.091 Base-Backbone interact. energy: -0.365 local terms energy: -69.939307 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -112.672378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.672378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.672378 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -42.929 Base-Backbone interact. energy: -0.226 local terms energy: -65.235412 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.252641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252641 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.644 local terms energy: -120.005171 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -375.416761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.416761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.416761 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.589 local terms energy: -114.225769 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -384.183063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.183063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.183063 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.307 local terms energy: -114.744761 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -32.189 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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -370.754390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.754390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.754390 (E_RNA) where: Base-Base interactions energy: -255.911 where: short stacking energy: -119.167 Base-Backbone interact. energy: -0.548 local terms energy: -114.295245 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -32.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -361.134065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.134065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.134065 (E_RNA) where: Base-Base interactions energy: -242.508 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.005 local terms energy: -118.620727 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -28.436 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: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -352.636793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.636793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.636793 (E_RNA) where: Base-Base interactions energy: -233.767 where: short stacking energy: -101.241 Base-Backbone interact. energy: -0.011 local terms energy: -118.859096 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -34.228 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -314.281263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.281263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.281263 (E_RNA) where: Base-Base interactions energy: -216.668 where: short stacking energy: -92.171 Base-Backbone interact. energy: -0.334 local terms energy: -97.279514 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -25.899 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -258.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.857885 (E_RNA) where: Base-Base interactions energy: -181.911 where: short stacking energy: -66.047 Base-Backbone interact. energy: -0.412 local terms energy: -76.535708 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -120.300192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.300192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.300192 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.408 local terms energy: -79.308287 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -104.241926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.241926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.241926 (E_RNA) where: Base-Base interactions energy: -40.584 where: short stacking energy: -26.545 Base-Backbone interact. energy: -0.097 local terms energy: -63.560275 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -384.025990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025990 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.086 local terms energy: -119.718766 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -14.607 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: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -381.029072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.029072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.029072 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.171 local terms energy: -120.210370 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -373.474958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.474958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474958 (E_RNA) where: Base-Base interactions energy: -250.044 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.020 local terms energy: -123.410751 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -368.772308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.772308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.772308 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.058 local terms energy: -121.507414 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -344.291225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.291225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.291225 (E_RNA) where: Base-Base interactions energy: -224.983 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.013 local terms energy: -119.294944 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -355.270400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.270400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.270400 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -104.512 Base-Backbone interact. energy: -0.253 local terms energy: -113.490414 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -16.917 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -309.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.590168 (E_RNA) where: Base-Base interactions energy: -204.071 where: short stacking energy: -96.868 Base-Backbone interact. energy: -0.695 local terms energy: -104.824251 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -265.787562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.787562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.787562 (E_RNA) where: Base-Base interactions energy: -174.749 where: short stacking energy: -74.746 Base-Backbone interact. energy: -0.273 local terms energy: -90.765370 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -120.334424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.334424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.334424 (E_RNA) where: Base-Base interactions energy: -48.535 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.184 local terms energy: -71.615166 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -101.751151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751151 (E_RNA) where: Base-Base interactions energy: -28.073 where: short stacking energy: -21.050 Base-Backbone interact. energy: -0.213 local terms energy: -73.466029 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: 4.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -392.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.932901 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -121.661 Base-Backbone interact. energy: -0.767 local terms energy: -123.975671 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -388.791055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791055 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.308 local terms energy: -129.633107 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -373.539859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.539859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.539859 (E_RNA) where: Base-Base interactions energy: -252.047 where: short stacking energy: -105.464 Base-Backbone interact. energy: 0.247 local terms energy: -121.738912 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -361.618518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618518 (E_RNA) where: Base-Base interactions energy: -234.755 where: short stacking energy: -102.011 Base-Backbone interact. energy: -0.651 local terms energy: -126.212203 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -365.813011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.813011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.813011 (E_RNA) where: Base-Base interactions energy: -240.826 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.269 local terms energy: -124.718214 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -355.820920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.820920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.820920 (E_RNA) where: Base-Base interactions energy: -247.985 where: short stacking energy: -104.202 Base-Backbone interact. energy: 1.155 local terms energy: -108.990885 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -349.938221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938221 (E_RNA) where: Base-Base interactions energy: -229.515 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.005 local terms energy: -120.418225 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -31.140 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -269.479027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.479027 (E_RNA) where: Base-Base interactions energy: -180.734 where: short stacking energy: -76.506 Base-Backbone interact. energy: 1.671 local terms energy: -90.415942 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -124.487417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.487417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.487417 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -44.604 Base-Backbone interact. energy: -1.018 local terms energy: -62.865588 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -108.008648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.008648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.008648 (E_RNA) where: Base-Base interactions energy: -38.721 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.174 local terms energy: -69.113500 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -0.904 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -380.054868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.054868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054868 (E_RNA) where: Base-Base interactions energy: -263.103 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.001 local terms energy: -116.950156 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -384.108471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108471 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.008 local terms energy: -126.027582 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -370.194512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.194512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.194512 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.021 local terms energy: -124.184636 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -379.388844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.388844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388844 (E_RNA) where: Base-Base interactions energy: -251.256 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.004 local terms energy: -128.128954 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -360.540104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.540104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.540104 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.034 local terms energy: -119.925895 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -345.500798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.500798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.500798 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -110.661 Base-Backbone interact. energy: 0.481 local terms energy: -111.722017 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -345.989825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.989825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.989825 (E_RNA) where: Base-Base interactions energy: -242.614 where: short stacking energy: -103.746 Base-Backbone interact. energy: -0.741 local terms energy: -102.634745 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -269.068514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.068514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.068514 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -78.161 Base-Backbone interact. energy: -1.498 local terms energy: -99.601965 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -113.226723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.226723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.226723 (E_RNA) where: Base-Base interactions energy: -45.609 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.389 local terms energy: -67.229427 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: 1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -109.032212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.032212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032212 (E_RNA) where: Base-Base interactions energy: -36.888 where: short stacking energy: -34.071 Base-Backbone interact. energy: 0.505 local terms energy: -72.648888 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -390.173072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.173072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.173072 (E_RNA) where: Base-Base interactions energy: -263.094 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.005 local terms energy: -127.074079 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -391.812639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.812639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.812639 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -120.345 Base-Backbone interact. energy: -0.220 local terms energy: -126.546574 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -20.062 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: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -378.088153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.088153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.088153 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.495 local terms energy: -124.842332 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.673 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: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -361.170544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.170544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.170544 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -105.923 Base-Backbone interact. energy: -0.778 local terms energy: -110.995330 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -374.846694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846694 (E_RNA) where: Base-Base interactions energy: -256.517 where: short stacking energy: -107.424 Base-Backbone interact. energy: -0.046 local terms energy: -118.284127 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -346.576345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.576345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.576345 (E_RNA) where: Base-Base interactions energy: -238.011 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.046 local terms energy: -108.518868 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -335.392634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.392634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392634 (E_RNA) where: Base-Base interactions energy: -226.964 where: short stacking energy: -103.825 Base-Backbone interact. energy: -0.086 local terms energy: -108.343376 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -11.515 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -256.937878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.937878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.937878 (E_RNA) where: Base-Base interactions energy: -175.696 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.258 local terms energy: -80.983467 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -112.102337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.102337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.102337 (E_RNA) where: Base-Base interactions energy: -46.987 where: short stacking energy: -34.366 Base-Backbone interact. energy: 1.666 local terms energy: -66.780724 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -111.238891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.238891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.238891 (E_RNA) where: Base-Base interactions energy: -54.941 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.541 local terms energy: -55.756366 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: 4.103 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -386.493535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493535 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -118.873 Base-Backbone interact. energy: -0.260 local terms energy: -127.243859 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -21.952 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -392.703009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.703009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.703009 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.135 local terms energy: -125.092357 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -376.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.958136 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -111.322 Base-Backbone interact. energy: -0.413 local terms energy: -121.208516 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -36.628 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -354.479476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.479476 (E_RNA) where: Base-Base interactions energy: -240.391 where: short stacking energy: -101.184 Base-Backbone interact. energy: 0.034 local terms energy: -114.121902 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -364.434096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.434096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.434096 (E_RNA) where: Base-Base interactions energy: -248.216 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.057 local terms energy: -116.160520 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -37.587 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -355.392351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.392351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.392351 (E_RNA) where: Base-Base interactions energy: -249.191 where: short stacking energy: -111.693 Base-Backbone interact. energy: -0.017 local terms energy: -106.183424 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -11.804 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -301.435157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.435157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.435157 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.053 local terms energy: -101.289104 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -258.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.705157 (E_RNA) where: Base-Base interactions energy: -162.243 where: short stacking energy: -75.862 Base-Backbone interact. energy: -1.286 local terms energy: -95.176043 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -122.148680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.148680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.148680 (E_RNA) where: Base-Base interactions energy: -47.949 where: short stacking energy: -34.740 Base-Backbone interact. energy: -0.568 local terms energy: -73.631425 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -3.362 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -104.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.268222 (E_RNA) where: Base-Base interactions energy: -39.939 where: short stacking energy: -30.772 Base-Backbone interact. energy: -0.981 local terms energy: -63.348081 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -384.110576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.110576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.110576 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.372 local terms energy: -118.940698 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -19.225 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: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -384.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.680535 (E_RNA) where: Base-Base interactions energy: -259.386 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.003 local terms energy: -125.291334 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -20.014 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -374.251882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251882 (E_RNA) where: Base-Base interactions energy: -248.783 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.043 local terms energy: -125.425258 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -363.495539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.495539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.495539 (E_RNA) where: Base-Base interactions energy: -249.607 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.034 local terms energy: -113.854883 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.295 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: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -358.871254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.871254 (E_RNA) where: Base-Base interactions energy: -244.486 where: short stacking energy: -110.632 Base-Backbone interact. energy: -0.191 local terms energy: -114.194300 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -16.820 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -349.905627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.905627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.905627 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -91.987 Base-Backbone interact. energy: 0.235 local terms energy: -120.667981 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -305.055619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.055619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.055619 (E_RNA) where: Base-Base interactions energy: -200.841 where: short stacking energy: -94.460 Base-Backbone interact. energy: -0.177 local terms energy: -104.037040 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -277.886214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.886214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.886214 (E_RNA) where: Base-Base interactions energy: -174.385 where: short stacking energy: -73.929 Base-Backbone interact. energy: -2.145 local terms energy: -101.356800 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -18.486 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -116.050329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.050329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.050329 (E_RNA) where: Base-Base interactions energy: -50.996 where: short stacking energy: -30.275 Base-Backbone interact. energy: -0.163 local terms energy: -64.891826 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -106.376856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.376856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.376856 (E_RNA) where: Base-Base interactions energy: -35.839 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.004 local terms energy: -70.533631 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -387.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.927704 (E_RNA) where: Base-Base interactions energy: -264.905 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.017 local terms energy: -123.005628 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -17.316 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: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -379.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.658788 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.576 local terms energy: -125.580061 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -33.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -369.247692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.247692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.247692 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.401 local terms energy: -114.666068 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -15.337 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: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -365.222608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.222608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.222608 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -114.375 Base-Backbone interact. energy: 0.076 local terms energy: -111.517794 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -363.419829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.419829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.419829 (E_RNA) where: Base-Base interactions energy: -246.586 where: short stacking energy: -105.362 Base-Backbone interact. energy: -0.005 local terms energy: -116.828690 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -29.322 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: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -328.635913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.635913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.635913 (E_RNA) where: Base-Base interactions energy: -217.668 where: short stacking energy: -92.533 Base-Backbone interact. energy: -0.069 local terms energy: -110.899785 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -274.428966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.428966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.428966 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -74.687 Base-Backbone interact. energy: -0.145 local terms energy: -94.998623 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -18.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -307.959625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.959625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.959625 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -89.482 Base-Backbone interact. energy: 0.376 local terms energy: -107.619301 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -119.002422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.002422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.002422 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -35.333 Base-Backbone interact. energy: -1.148 local terms energy: -67.238975 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -4.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -105.191982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.191982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.191982 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -32.254 Base-Backbone interact. energy: -0.166 local terms energy: -62.838788 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -9.745 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -393.860802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.860802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.860802 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.723 local terms energy: -127.743114 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.202 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -386.547350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547350 (E_RNA) where: Base-Base interactions energy: -259.550 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.285 local terms energy: -126.711558 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -376.411361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.411361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.411361 (E_RNA) where: Base-Base interactions energy: -271.887 where: short stacking energy: -115.357 Base-Backbone interact. energy: -0.281 local terms energy: -104.242493 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -364.239160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239160 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -112.779 Base-Backbone interact. energy: -0.407 local terms energy: -114.989216 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -370.554162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554162 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.012 local terms energy: -114.665254 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -347.349235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.349235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.349235 (E_RNA) where: Base-Base interactions energy: -244.755 where: short stacking energy: -105.985 Base-Backbone interact. energy: 0.344 local terms energy: -102.938271 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -10.159 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: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -259.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685291 (E_RNA) where: Base-Base interactions energy: -164.767 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.076 local terms energy: -94.842504 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -19.164 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -299.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.266937 (E_RNA) where: Base-Base interactions energy: -193.784 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.595 local terms energy: -104.887471 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -120.538426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.538426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.538426 (E_RNA) where: Base-Base interactions energy: -49.358 where: short stacking energy: -34.846 Base-Backbone interact. energy: -0.476 local terms energy: -70.704078 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -11.928 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -109.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.797175 (E_RNA) where: Base-Base interactions energy: -42.408 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.284 local terms energy: -67.105588 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -382.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.518606 (E_RNA) where: Base-Base interactions energy: -261.227 where: short stacking energy: -118.101 Base-Backbone interact. energy: -0.306 local terms energy: -120.985609 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -379.459301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.459301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459301 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.064 local terms energy: -120.809988 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -384.099193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099193 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.123 local terms energy: -118.237804 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -371.607546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.607546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.607546 (E_RNA) where: Base-Base interactions energy: -249.631 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.294 local terms energy: -121.682948 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.808 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: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -362.683501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.683501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.683501 (E_RNA) where: Base-Base interactions energy: -244.659 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.093 local terms energy: -117.931430 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -326.208256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.208256 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.065 local terms energy: -106.874560 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -309.289238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.289238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.289238 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.476 local terms energy: -114.373534 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -277.984745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.984745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.984745 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.739 local terms energy: -93.363782 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -116.803879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.803879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.803879 (E_RNA) where: Base-Base interactions energy: -40.101 where: short stacking energy: -34.182 Base-Backbone interact. energy: 0.929 local terms energy: -77.631938 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -105.322261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.322261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.322261 (E_RNA) where: Base-Base interactions energy: -26.211 where: short stacking energy: -22.220 Base-Backbone interact. energy: -0.257 local terms energy: -78.854331 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -384.189650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189650 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.733 local terms energy: -124.411936 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -384.139121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.139121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.139121 (E_RNA) where: Base-Base interactions energy: -261.988 where: short stacking energy: -110.274 Base-Backbone interact. energy: -0.433 local terms energy: -121.718717 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -28.271 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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -375.687027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.687027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687027 (E_RNA) where: Base-Base interactions energy: -264.664 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.424 local terms energy: -110.599164 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -373.905593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.905593 (E_RNA) where: Base-Base interactions energy: -255.559 where: short stacking energy: -111.974 Base-Backbone interact. energy: 1.019 local terms energy: -119.365940 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -355.073513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073513 (E_RNA) where: Base-Base interactions energy: -245.460 where: short stacking energy: -103.674 Base-Backbone interact. energy: -0.046 local terms energy: -109.568328 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -336.126637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.126637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.126637 (E_RNA) where: Base-Base interactions energy: -229.636 where: short stacking energy: -88.863 Base-Backbone interact. energy: -0.336 local terms energy: -106.154623 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -323.834492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.834492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.834492 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -94.564 Base-Backbone interact. energy: -0.212 local terms energy: -103.258406 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -299.473644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.473644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473644 (E_RNA) where: Base-Base interactions energy: -207.772 where: short stacking energy: -82.351 Base-Backbone interact. energy: -0.395 local terms energy: -91.306393 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -22.884 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: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -118.784754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784754 (E_RNA) where: Base-Base interactions energy: -50.074 where: short stacking energy: -46.648 Base-Backbone interact. energy: 4.100 local terms energy: -72.811418 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -118.622538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.622538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.622538 (E_RNA) where: Base-Base interactions energy: -44.690 where: short stacking energy: -36.924 Base-Backbone interact. energy: -0.087 local terms energy: -73.845486 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.024 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -397.546641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.546641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546641 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.000 local terms energy: -130.178456 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -379.194088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.194088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.194088 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.266 local terms energy: -114.804626 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -33.723 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -380.284300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.284300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.284300 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.110 local terms energy: -129.198859 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -17.701 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: 470 Temperature: 1.050000 Total energy: -380.377765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.377765 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -115.751 Base-Backbone interact. energy: 0.362 local terms energy: -119.307103 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -364.191800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.191800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.191800 (E_RNA) where: Base-Base interactions energy: -252.804 where: short stacking energy: -111.282 Base-Backbone interact. energy: -0.085 local terms energy: -111.302549 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -342.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.377434 (E_RNA) where: Base-Base interactions energy: -223.054 where: short stacking energy: -94.788 Base-Backbone interact. energy: -0.518 local terms energy: -118.805456 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -279.830212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.830212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.830212 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -79.827 Base-Backbone interact. energy: 0.434 local terms energy: -98.099730 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.256 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -312.489530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.489530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.489530 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.026 local terms energy: -109.679386 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -120.595626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.595626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.595626 (E_RNA) where: Base-Base interactions energy: -49.322 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.410 local terms energy: -70.864500 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -106.137594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.137594 (E_RNA) where: Base-Base interactions energy: -38.970 where: short stacking energy: -33.160 Base-Backbone interact. energy: -0.215 local terms energy: -66.952880 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -402.821912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.821912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.821912 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -124.960 Base-Backbone interact. energy: -0.013 local terms energy: -125.253823 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -31.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -390.230745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.230745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.230745 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -114.947 Base-Backbone interact. energy: -1.509 local terms energy: -124.465413 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.700 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -379.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.243153 (E_RNA) where: Base-Base interactions energy: -257.618 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.003 local terms energy: -121.622313 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -373.062395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.062395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062395 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -115.642 Base-Backbone interact. energy: -0.787 local terms energy: -115.709048 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -33.067 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: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -357.292583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.292583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.292583 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -108.206 Base-Backbone interact. energy: -0.285 local terms energy: -113.135168 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -16.109 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -314.179965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.179965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.179965 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.047 local terms energy: -107.608994 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -272.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.564286 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -83.696 Base-Backbone interact. energy: -1.161 local terms energy: -93.337924 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -299.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.730910 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -92.861 Base-Backbone interact. energy: 0.083 local terms energy: -103.197018 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -30.544 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: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -107.249250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.249250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.249250 (E_RNA) where: Base-Base interactions energy: -31.571 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.198 local terms energy: -75.480959 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -127.400223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.400223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.400223 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -38.302 Base-Backbone interact. energy: 0.076 local terms energy: -73.535370 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -389.495687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.495687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.495687 (E_RNA) where: Base-Base interactions energy: -262.288 where: short stacking energy: -113.544 Base-Backbone interact. energy: -0.330 local terms energy: -126.877173 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.092 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: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -388.983206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983206 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.173 local terms energy: -118.409116 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -374.257456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257456 (E_RNA) where: Base-Base interactions energy: -246.751 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.497 local terms energy: -127.009746 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -372.264848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.264848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.264848 (E_RNA) where: Base-Base interactions energy: -263.722 where: short stacking energy: -116.733 Base-Backbone interact. energy: 2.231 local terms energy: -110.773297 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -359.491230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491230 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.362 local terms energy: -113.719485 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -332.380815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.380815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.380815 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.117 local terms energy: -113.352063 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -303.980622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.980622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.980622 (E_RNA) where: Base-Base interactions energy: -207.937 where: short stacking energy: -88.280 Base-Backbone interact. energy: 2.312 local terms energy: -98.355367 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -275.475241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.475241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.475241 (E_RNA) where: Base-Base interactions energy: -189.727 where: short stacking energy: -76.922 Base-Backbone interact. energy: -0.077 local terms energy: -85.671570 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -117.260957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260957 (E_RNA) where: Base-Base interactions energy: -49.746 where: short stacking energy: -36.286 Base-Backbone interact. energy: -0.455 local terms energy: -67.059891 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.744 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: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -104.691562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.691562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.691562 (E_RNA) where: Base-Base interactions energy: -41.789 where: short stacking energy: -32.512 Base-Backbone interact. energy: -0.131 local terms energy: -62.771628 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -390.457672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457672 (E_RNA) where: Base-Base interactions energy: -269.286 where: short stacking energy: -125.517 Base-Backbone interact. energy: -0.088 local terms energy: -121.083562 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -381.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.917272 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.005 local terms energy: -132.595285 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -393.988740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.988740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.988740 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -126.306 Base-Backbone interact. energy: -0.005 local terms energy: -118.458712 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.939 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: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -372.529156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.529156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.529156 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.014 local terms energy: -122.266435 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -346.005583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.005583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.005583 (E_RNA) where: Base-Base interactions energy: -234.006 where: short stacking energy: -104.335 Base-Backbone interact. energy: -0.086 local terms energy: -111.913269 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -306.085263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.085263 (E_RNA) where: Base-Base interactions energy: -206.145 where: short stacking energy: -94.603 Base-Backbone interact. energy: 0.065 local terms energy: -100.005188 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -28.700 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -307.201677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.201677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.201677 (E_RNA) where: Base-Base interactions energy: -196.743 where: short stacking energy: -77.944 Base-Backbone interact. energy: -0.793 local terms energy: -109.665786 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -279.995893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.995893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.995893 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -83.911 Base-Backbone interact. energy: 2.096 local terms energy: -97.578057 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -30.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -128.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.688716 (E_RNA) where: Base-Base interactions energy: -50.582 where: short stacking energy: -36.271 Base-Backbone interact. energy: -2.009 local terms energy: -76.097505 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -4.973 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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -103.151347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151347 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -38.686 Base-Backbone interact. energy: 4.166 local terms energy: -68.631809 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -393.543694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.543694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.543694 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.030 local terms energy: -120.466571 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -382.878052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878052 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.072 local terms energy: -124.859068 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -368.308809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.308809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.308809 (E_RNA) where: Base-Base interactions energy: -258.365 where: short stacking energy: -123.337 Base-Backbone interact. energy: -0.002 local terms energy: -109.941528 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -376.014253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.014253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.014253 (E_RNA) where: Base-Base interactions energy: -249.194 where: short stacking energy: -111.229 Base-Backbone interact. energy: -0.750 local terms energy: -126.070327 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -355.934571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.934571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.934571 (E_RNA) where: Base-Base interactions energy: -242.379 where: short stacking energy: -115.325 Base-Backbone interact. energy: -0.015 local terms energy: -113.539810 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -323.556201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.556201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.556201 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -94.618 Base-Backbone interact. energy: -0.038 local terms energy: -121.048087 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -19.474 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -306.533064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.533064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.533064 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -88.804 Base-Backbone interact. energy: -0.265 local terms energy: -99.901162 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -28.359 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -293.522272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.522272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.522272 (E_RNA) where: Base-Base interactions energy: -187.907 where: short stacking energy: -81.345 Base-Backbone interact. energy: -0.133 local terms energy: -105.481905 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -25.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -109.185885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.185885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.185885 (E_RNA) where: Base-Base interactions energy: -37.462 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.694 local terms energy: -71.030014 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -115.232526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.232526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.232526 (E_RNA) where: Base-Base interactions energy: -38.942 where: short stacking energy: -31.474 Base-Backbone interact. energy: -0.099 local terms energy: -76.191989 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -398.547231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.547231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.547231 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.020 local terms energy: -134.978555 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -384.589190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.589190 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.045 local terms energy: -125.251273 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -32.934 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: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -378.246581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.246581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.246581 (E_RNA) where: Base-Base interactions energy: -251.837 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.005 local terms energy: -126.405201 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -380.739658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.739658 (E_RNA) where: Base-Base interactions energy: -263.759 where: short stacking energy: -116.457 Base-Backbone interact. energy: 1.398 local terms energy: -118.378468 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -361.116449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.116449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.116449 (E_RNA) where: Base-Base interactions energy: -249.401 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.012 local terms energy: -111.703347 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -353.912905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.912905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.912905 (E_RNA) where: Base-Base interactions energy: -239.439 where: short stacking energy: -107.009 Base-Backbone interact. energy: 0.283 local terms energy: -114.757249 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -31.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -311.215504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.215504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.215504 (E_RNA) where: Base-Base interactions energy: -208.778 where: short stacking energy: -95.107 Base-Backbone interact. energy: 0.368 local terms energy: -102.805436 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -13.448 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: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -311.690577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.690577 (E_RNA) where: Base-Base interactions energy: -208.926 where: short stacking energy: -87.394 Base-Backbone interact. energy: -0.054 local terms energy: -102.710843 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -110.632137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.632137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.632137 (E_RNA) where: Base-Base interactions energy: -42.470 where: short stacking energy: -18.806 Base-Backbone interact. energy: 0.089 local terms energy: -68.251057 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -6.720 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -111.720582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.720582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.720582 (E_RNA) where: Base-Base interactions energy: -38.947 where: short stacking energy: -33.219 Base-Backbone interact. energy: 2.533 local terms energy: -75.306573 where: bonds (distance) C4'-P energy: -10.640 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -392.084945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084945 (E_RNA) where: Base-Base interactions energy: -259.768 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.692 local terms energy: -131.624321 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -386.573722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573722 (E_RNA) where: Base-Base interactions energy: -261.166 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.000 local terms energy: -125.406908 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -370.977429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.977429 (E_RNA) where: Base-Base interactions energy: -249.605 where: short stacking energy: -116.195 Base-Backbone interact. energy: 1.380 local terms energy: -122.752696 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -14.179 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: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -373.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.680428 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -110.764 Base-Backbone interact. energy: -2.368 local terms energy: -124.010180 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -22.897 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: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -328.607452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.607452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.607452 (E_RNA) where: Base-Base interactions energy: -229.670 where: short stacking energy: -100.713 Base-Backbone interact. energy: 0.614 local terms energy: -99.551862 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -349.185981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.185981 (E_RNA) where: Base-Base interactions energy: -234.532 where: short stacking energy: -105.891 Base-Backbone interact. energy: 0.063 local terms energy: -114.716843 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -313.087869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.087869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.087869 (E_RNA) where: Base-Base interactions energy: -209.231 where: short stacking energy: -92.640 Base-Backbone interact. energy: -0.052 local terms energy: -103.805524 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -305.160405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.160405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.160405 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.527 local terms energy: -105.493403 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -25.113 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: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -118.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.893018 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.183 local terms energy: -65.051121 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -6.834 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -107.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073108 (E_RNA) where: Base-Base interactions energy: -41.763 where: short stacking energy: -35.484 Base-Backbone interact. energy: -0.285 local terms energy: -65.025216 where: bonds (distance) C4'-P energy: -12.739 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.011 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -399.941338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.941338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.941338 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -120.682 Base-Backbone interact. energy: -0.021 local terms energy: -127.658945 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -19.719 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: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -375.704656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.704656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.704656 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -109.673 Base-Backbone interact. energy: -1.371 local terms energy: -124.735407 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.654 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: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -377.263898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263898 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -112.923 Base-Backbone interact. energy: -0.063 local terms energy: -126.331213 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -361.853989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.853989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853989 (E_RNA) where: Base-Base interactions energy: -247.223 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.150 local terms energy: -114.480955 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -369.142919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.142919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.142919 (E_RNA) where: Base-Base interactions energy: -243.560 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.001 local terms energy: -125.582042 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -305.066553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.066553 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.206 local terms energy: -101.554157 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -344.233627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.233627 (E_RNA) where: Base-Base interactions energy: -239.474 where: short stacking energy: -103.634 Base-Backbone interact. energy: -0.059 local terms energy: -104.700480 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -32.151 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: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -315.727903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.727903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.727903 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.148 local terms energy: -109.966238 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -116.155172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.155172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155172 (E_RNA) where: Base-Base interactions energy: -49.039 where: short stacking energy: -36.608 Base-Backbone interact. energy: -0.895 local terms energy: -66.220713 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -114.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.994857 (E_RNA) where: Base-Base interactions energy: -47.479 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.380 local terms energy: -67.135512 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -388.155943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155943 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -108.400 Base-Backbone interact. energy: -0.186 local terms energy: -122.736041 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -390.440162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440162 (E_RNA) where: Base-Base interactions energy: -269.855 where: short stacking energy: -122.573 Base-Backbone interact. energy: -0.579 local terms energy: -120.005758 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -364.970615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.970615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.970615 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -115.012 Base-Backbone interact. energy: -0.010 local terms energy: -111.759547 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -31.759 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: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -367.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.864843 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -114.524 Base-Backbone interact. energy: -1.748 local terms energy: -115.562068 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -341.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145290 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -99.797 Base-Backbone interact. energy: -1.415 local terms energy: -116.569353 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -357.464226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.464226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.464226 (E_RNA) where: Base-Base interactions energy: -244.144 where: short stacking energy: -106.412 Base-Backbone interact. energy: 0.101 local terms energy: -113.421010 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -306.782084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.782084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.782084 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.934 local terms energy: -108.189259 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -287.119180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.119180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.119180 (E_RNA) where: Base-Base interactions energy: -196.983 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.018 local terms energy: -90.118324 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.949 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: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -109.678380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.678380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.678380 (E_RNA) where: Base-Base interactions energy: -39.200 where: short stacking energy: -34.377 Base-Backbone interact. energy: -0.485 local terms energy: -69.993264 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -1.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -121.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.011023 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -43.591 Base-Backbone interact. energy: -0.593 local terms energy: -58.152328 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -389.917992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.917992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.917992 (E_RNA) where: Base-Base interactions energy: -264.549 where: short stacking energy: -127.775 Base-Backbone interact. energy: -0.421 local terms energy: -124.948327 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -391.453638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.453638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.453638 (E_RNA) where: Base-Base interactions energy: -267.479 where: short stacking energy: -127.724 Base-Backbone interact. energy: -0.015 local terms energy: -123.959913 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -375.503088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.503088 (E_RNA) where: Base-Base interactions energy: -252.025 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.231 local terms energy: -123.247254 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -33.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -335.775885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.775885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.775885 (E_RNA) where: Base-Base interactions energy: -231.411 where: short stacking energy: -101.499 Base-Backbone interact. energy: -0.654 local terms energy: -103.710987 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -345.791254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791254 (E_RNA) where: Base-Base interactions energy: -237.616 where: short stacking energy: -104.446 Base-Backbone interact. energy: -0.010 local terms energy: -108.164992 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -30.670 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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -353.476732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.476732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.476732 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -105.541 Base-Backbone interact. energy: 0.055 local terms energy: -110.970930 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -302.224578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.224578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.224578 (E_RNA) where: Base-Base interactions energy: -202.122 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.592 local terms energy: -99.510118 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -280.976275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.976275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.976275 (E_RNA) where: Base-Base interactions energy: -187.485 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.105 local terms energy: -93.386708 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -109.227886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.227886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.227886 (E_RNA) where: Base-Base interactions energy: -39.197 where: short stacking energy: -39.197 Base-Backbone interact. energy: -0.024 local terms energy: -70.007120 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -101.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.594323 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -33.338 Base-Backbone interact. energy: 0.109 local terms energy: -64.920619 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -4.094 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: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -395.107630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.107630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.107630 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -119.570 Base-Backbone interact. energy: -0.971 local terms energy: -126.458321 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -38.851 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -375.865095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865095 (E_RNA) where: Base-Base interactions energy: -244.079 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.013 local terms energy: -131.772744 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -343.739365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.739365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739365 (E_RNA) where: Base-Base interactions energy: -235.246 where: short stacking energy: -92.837 Base-Backbone interact. energy: 0.648 local terms energy: -109.141062 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -376.554508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.554508 (E_RNA) where: Base-Base interactions energy: -262.637 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.726 local terms energy: -113.190778 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -358.686437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.686437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.686437 (E_RNA) where: Base-Base interactions energy: -233.592 where: short stacking energy: -100.048 Base-Backbone interact. energy: -0.008 local terms energy: -125.086602 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -326.684463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684463 (E_RNA) where: Base-Base interactions energy: -218.834 where: short stacking energy: -89.504 Base-Backbone interact. energy: -0.170 local terms energy: -107.679675 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -29.311 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -307.129712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.129712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.129712 (E_RNA) where: Base-Base interactions energy: -205.140 where: short stacking energy: -97.610 Base-Backbone interact. energy: -0.086 local terms energy: -101.903321 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -255.384097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.384097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.384097 (E_RNA) where: Base-Base interactions energy: -164.364 where: short stacking energy: -73.736 Base-Backbone interact. energy: -0.155 local terms energy: -90.864906 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -120.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.852385 (E_RNA) where: Base-Base interactions energy: -52.189 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.287 local terms energy: -68.375882 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -3.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.974680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974680 (E_RNA) where: Base-Base interactions energy: -54.932 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.534 local terms energy: -65.508533 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -2.958 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -388.186045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186045 (E_RNA) where: Base-Base interactions energy: -262.139 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.157 local terms energy: -125.890586 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -379.902019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.902019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.902019 (E_RNA) where: Base-Base interactions energy: -262.276 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.365 local terms energy: -117.261044 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -344.194953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.194953 (E_RNA) where: Base-Base interactions energy: -237.141 where: short stacking energy: -88.108 Base-Backbone interact. energy: -0.673 local terms energy: -106.380607 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -363.565498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.565498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.565498 (E_RNA) where: Base-Base interactions energy: -243.258 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.001 local terms energy: -120.307126 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -352.982728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.982728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.982728 (E_RNA) where: Base-Base interactions energy: -234.828 where: short stacking energy: -103.056 Base-Backbone interact. energy: -0.005 local terms energy: -118.150091 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -319.275904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.275904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.275904 (E_RNA) where: Base-Base interactions energy: -202.825 where: short stacking energy: -83.890 Base-Backbone interact. energy: 0.951 local terms energy: -117.402455 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -28.624 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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -289.838244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.838244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.838244 (E_RNA) where: Base-Base interactions energy: -205.638 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.877 local terms energy: -83.322561 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -22.663 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -277.631888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.631888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.631888 (E_RNA) where: Base-Base interactions energy: -173.508 where: short stacking energy: -77.215 Base-Backbone interact. energy: -1.123 local terms energy: -103.001564 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -15.582 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: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -120.072910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072910 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -37.752 Base-Backbone interact. energy: 0.278 local terms energy: -76.897056 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -121.134211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.134211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.134211 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -29.459 Base-Backbone interact. energy: 0.970 local terms energy: -77.713333 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: 1.022 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -391.687544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.687544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.687544 (E_RNA) where: Base-Base interactions energy: -263.906 where: short stacking energy: -124.438 Base-Backbone interact. energy: -1.111 local terms energy: -126.670951 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -386.733067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.733067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.733067 (E_RNA) where: Base-Base interactions energy: -269.591 where: short stacking energy: -121.071 Base-Backbone interact. energy: -1.504 local terms energy: -115.638327 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.612 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: 3, replica: 4 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -334.190144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.190144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.190144 (E_RNA) where: Base-Base interactions energy: -222.956 where: short stacking energy: -98.124 Base-Backbone interact. energy: -0.404 local terms energy: -110.830314 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -20.569 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -348.446389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.446389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.446389 (E_RNA) where: Base-Base interactions energy: -244.574 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.358 local terms energy: -103.514254 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -27.379 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: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -327.229409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.229409 (E_RNA) where: Base-Base interactions energy: -213.389 where: short stacking energy: -93.478 Base-Backbone interact. energy: 0.077 local terms energy: -113.917287 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -343.505203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.505203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.505203 (E_RNA) where: Base-Base interactions energy: -243.116 where: short stacking energy: -101.984 Base-Backbone interact. energy: -0.058 local terms energy: -100.331125 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -277.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.715144 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -78.300 Base-Backbone interact. energy: 0.243 local terms energy: -97.258857 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -272.012737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.012737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.012737 (E_RNA) where: Base-Base interactions energy: -176.289 where: short stacking energy: -66.968 Base-Backbone interact. energy: 0.474 local terms energy: -96.197087 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -105.560832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560832 (E_RNA) where: Base-Base interactions energy: -30.597 where: short stacking energy: -19.722 Base-Backbone interact. energy: 0.313 local terms energy: -75.276661 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: 3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -106.734562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734562 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -32.190 Base-Backbone interact. energy: 0.323 local terms energy: -70.683395 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -3.439 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: 483 Temperature: 0.900000 Total energy: -390.635111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.635111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635111 (E_RNA) where: Base-Base interactions energy: -257.494 where: short stacking energy: -124.277 Base-Backbone interact. energy: -0.050 local terms energy: -133.090476 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -340.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031670 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.060 local terms energy: -110.588530 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -382.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.355286 (E_RNA) where: Base-Base interactions energy: -255.052 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.482 local terms energy: -126.821246 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.264 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: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -337.279826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.279826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.279826 (E_RNA) where: Base-Base interactions energy: -234.294 where: short stacking energy: -102.179 Base-Backbone interact. energy: -0.648 local terms energy: -102.337755 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.895 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: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -343.414812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.414812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.414812 (E_RNA) where: Base-Base interactions energy: -235.927 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.097 local terms energy: -107.390893 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -306.362930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.362930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.362930 (E_RNA) where: Base-Base interactions energy: -205.355 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.610 local terms energy: -100.397682 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -334.937391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.937391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.937391 (E_RNA) where: Base-Base interactions energy: -228.967 where: short stacking energy: -104.144 Base-Backbone interact. energy: -0.095 local terms energy: -105.875246 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -259.348780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.348780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.348780 (E_RNA) where: Base-Base interactions energy: -173.514 where: short stacking energy: -68.719 Base-Backbone interact. energy: 0.505 local terms energy: -86.338918 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -15.749 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -121.648797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.648797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.648797 (E_RNA) where: Base-Base interactions energy: -52.668 where: short stacking energy: -32.441 Base-Backbone interact. energy: 0.637 local terms energy: -69.618295 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -107.779505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.779505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.779505 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.474 local terms energy: -59.030536 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: 3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -394.022561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.022561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.022561 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -114.218 Base-Backbone interact. energy: -0.624 local terms energy: -129.685305 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.592 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: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -359.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.249561 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.033 local terms energy: -114.163278 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -368.558453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.558453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.558453 (E_RNA) where: Base-Base interactions energy: -245.888 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.042 local terms energy: -122.628158 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.720 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: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -351.551687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.551687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.551687 (E_RNA) where: Base-Base interactions energy: -230.497 where: short stacking energy: -103.780 Base-Backbone interact. energy: -0.017 local terms energy: -121.037168 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -311.588898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.588898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.588898 (E_RNA) where: Base-Base interactions energy: -204.308 where: short stacking energy: -86.874 Base-Backbone interact. energy: -0.497 local terms energy: -106.784064 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -25.911 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: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -322.831219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.831219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.831219 (E_RNA) where: Base-Base interactions energy: -221.440 where: short stacking energy: -92.191 Base-Backbone interact. energy: 1.568 local terms energy: -102.959021 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -300.283627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.283627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.283627 (E_RNA) where: Base-Base interactions energy: -205.117 where: short stacking energy: -87.409 Base-Backbone interact. energy: 1.245 local terms energy: -96.411560 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -24.059 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -290.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.239030 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.139 local terms energy: -87.027547 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -20.082 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: 484 Temperature: 1.300000 Total energy: -106.891029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.891029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.891029 (E_RNA) where: Base-Base interactions energy: -38.473 where: short stacking energy: -26.112 Base-Backbone interact. energy: -0.177 local terms energy: -68.240532 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -103.587794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.587794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.587794 (E_RNA) where: Base-Base interactions energy: -39.824 where: short stacking energy: -29.066 Base-Backbone interact. energy: 0.295 local terms energy: -64.058328 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -392.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.158170 (E_RNA) where: Base-Base interactions energy: -263.687 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.512 local terms energy: -127.959307 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -373.201948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.201948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.201948 (E_RNA) where: Base-Base interactions energy: -257.639 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.088 local terms energy: -115.474658 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -321.094575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.094575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.094575 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -95.772 Base-Backbone interact. energy: -0.143 local terms energy: -112.466174 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -356.290282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.290282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.290282 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -111.169 Base-Backbone interact. energy: -0.005 local terms energy: -117.096167 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -319.808942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.808942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.808942 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -94.543 Base-Backbone interact. energy: -0.144 local terms energy: -110.553368 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -315.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.227670 (E_RNA) where: Base-Base interactions energy: -208.293 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.447 local terms energy: -106.487069 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -309.455266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.455266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455266 (E_RNA) where: Base-Base interactions energy: -199.640 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.432 local terms energy: -109.383412 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -299.133311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.133311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.133311 (E_RNA) where: Base-Base interactions energy: -201.171 where: short stacking energy: -83.276 Base-Backbone interact. energy: -2.077 local terms energy: -95.885696 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -15.751 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: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -118.778993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.778993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.778993 (E_RNA) where: Base-Base interactions energy: -57.790 where: short stacking energy: -28.543 Base-Backbone interact. energy: -0.134 local terms energy: -60.855031 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -115.830477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.830477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.830477 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.457 local terms energy: -65.579214 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -397.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314129 (E_RNA) where: Base-Base interactions energy: -265.179 where: short stacking energy: -120.006 Base-Backbone interact. energy: -0.769 local terms energy: -131.366057 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -380.547983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.547983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.547983 (E_RNA) where: Base-Base interactions energy: -260.841 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.284 local terms energy: -119.422917 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -380.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.455624 (E_RNA) where: Base-Base interactions energy: -250.306 where: short stacking energy: -113.007 Base-Backbone interact. energy: -0.621 local terms energy: -129.528505 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.518 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -317.753109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.753109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.753109 (E_RNA) where: Base-Base interactions energy: -215.619 where: short stacking energy: -94.478 Base-Backbone interact. energy: -0.907 local terms energy: -101.226793 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -333.620693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.620693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.620693 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -89.831 Base-Backbone interact. energy: -0.352 local terms energy: -111.036038 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -299.847043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.847043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.847043 (E_RNA) where: Base-Base interactions energy: -200.632 where: short stacking energy: -93.396 Base-Backbone interact. energy: -0.191 local terms energy: -99.024448 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -293.979918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.979918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.979918 (E_RNA) where: Base-Base interactions energy: -197.543 where: short stacking energy: -81.576 Base-Backbone interact. energy: -1.076 local terms energy: -95.360734 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -23.832 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -301.393217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.393217 (E_RNA) where: Base-Base interactions energy: -199.542 where: short stacking energy: -97.913 Base-Backbone interact. energy: -0.325 local terms energy: -101.525651 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -28.306 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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -134.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.339854 (E_RNA) where: Base-Base interactions energy: -57.582 where: short stacking energy: -54.876 Base-Backbone interact. energy: -0.294 local terms energy: -76.463814 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -8.232 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -117.101700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.101700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.101700 (E_RNA) where: Base-Base interactions energy: -36.008 where: short stacking energy: -30.433 Base-Backbone interact. energy: 0.063 local terms energy: -81.156685 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -394.183896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.183896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.183896 (E_RNA) where: Base-Base interactions energy: -270.721 where: short stacking energy: -122.311 Base-Backbone interact. energy: -0.077 local terms energy: -123.385878 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -392.179146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.179146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.179146 (E_RNA) where: Base-Base interactions energy: -262.894 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.003 local terms energy: -129.282335 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.822 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: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -373.762522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.762522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.762522 (E_RNA) where: Base-Base interactions energy: -252.700 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.311 local terms energy: -120.751787 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -317.996867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.996867 (E_RNA) where: Base-Base interactions energy: -203.357 where: short stacking energy: -86.512 Base-Backbone interact. energy: -1.705 local terms energy: -112.935128 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -23.776 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: 487 Temperature: 1.100000 Total energy: -314.425972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.425972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.425972 (E_RNA) where: Base-Base interactions energy: -222.644 where: short stacking energy: -85.872 Base-Backbone interact. energy: -1.061 local terms energy: -90.721413 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -352.778603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.778603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.778603 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.807 local terms energy: -108.395685 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.026 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: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -339.954258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954258 (E_RNA) where: Base-Base interactions energy: -227.387 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.047 local terms energy: -112.521235 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.738 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: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -302.638084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638084 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.002 local terms energy: -110.582273 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -113.096254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.096254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.096254 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -38.669 Base-Backbone interact. energy: -1.424 local terms energy: -68.479641 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -120.379135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.379135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.379135 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.605 local terms energy: -75.087089 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -2.896 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -394.025254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.025254 (E_RNA) where: Base-Base interactions energy: -266.580 where: short stacking energy: -122.749 Base-Backbone interact. energy: -0.020 local terms energy: -127.425087 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -386.382531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.382531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.382531 (E_RNA) where: Base-Base interactions energy: -271.588 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.786 local terms energy: -114.008195 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -384.082340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082340 (E_RNA) where: Base-Base interactions energy: -259.576 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.096 local terms energy: -124.409793 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -325.175312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175312 (E_RNA) where: Base-Base interactions energy: -215.398 where: short stacking energy: -105.724 Base-Backbone interact. energy: -0.002 local terms energy: -109.775421 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -18.592 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: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -354.490074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.490074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.490074 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.103 local terms energy: -117.632300 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -322.088649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.088649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.088649 (E_RNA) where: Base-Base interactions energy: -213.222 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.185 local terms energy: -108.681904 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -340.406377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.406377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.406377 (E_RNA) where: Base-Base interactions energy: -229.913 where: short stacking energy: -97.226 Base-Backbone interact. energy: -0.032 local terms energy: -110.461031 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -18.430 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: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -310.749038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.749038 (E_RNA) where: Base-Base interactions energy: -209.966 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.197 local terms energy: -100.585642 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -111.066865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.066865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.066865 (E_RNA) where: Base-Base interactions energy: -39.961 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.410 local terms energy: -70.695754 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: 4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -111.864409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.864409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.864409 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -34.010 Base-Backbone interact. energy: -0.189 local terms energy: -67.894390 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: 1.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -394.398991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.398991 (E_RNA) where: Base-Base interactions energy: -274.305 where: short stacking energy: -127.916 Base-Backbone interact. energy: -0.039 local terms energy: -120.054821 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -387.273858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.273858 (E_RNA) where: Base-Base interactions energy: -266.908 where: short stacking energy: -119.318 Base-Backbone interact. energy: -0.886 local terms energy: -119.480040 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -375.500809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.500809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.500809 (E_RNA) where: Base-Base interactions energy: -254.128 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.075 local terms energy: -121.297985 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -34.086 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: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -361.678816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.678816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678816 (E_RNA) where: Base-Base interactions energy: -241.267 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.013 local terms energy: -120.398105 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -325.135598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.135598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.135598 (E_RNA) where: Base-Base interactions energy: -217.972 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.250 local terms energy: -106.913184 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -366.281239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.281239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.281239 (E_RNA) where: Base-Base interactions energy: -238.584 where: short stacking energy: -110.476 Base-Backbone interact. energy: -0.608 local terms energy: -127.089421 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -289.483106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.483106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.483106 (E_RNA) where: Base-Base interactions energy: -192.403 where: short stacking energy: -77.774 Base-Backbone interact. energy: -1.062 local terms energy: -96.018056 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -19.322 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: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -301.146464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.146464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.146464 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -90.049 Base-Backbone interact. energy: 0.330 local terms energy: -92.731020 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -118.246044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.246044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.246044 (E_RNA) where: Base-Base interactions energy: -42.576 where: short stacking energy: -39.323 Base-Backbone interact. energy: -0.231 local terms energy: -75.438245 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -7.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -117.397608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.397608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.397608 (E_RNA) where: Base-Base interactions energy: -50.408 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.607 local terms energy: -66.382650 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: 7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -395.293857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.293857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.293857 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -107.017 Base-Backbone interact. energy: -0.313 local terms energy: -129.253082 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -385.891974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.891974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891974 (E_RNA) where: Base-Base interactions energy: -259.052 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.213 local terms energy: -126.626993 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -16.818 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -384.238504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.238504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.238504 (E_RNA) where: Base-Base interactions energy: -257.451 where: short stacking energy: -118.590 Base-Backbone interact. energy: -2.960 local terms energy: -123.828103 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -367.191966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.191966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.191966 (E_RNA) where: Base-Base interactions energy: -256.555 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.620 local terms energy: -110.016614 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -369.155441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155441 (E_RNA) where: Base-Base interactions energy: -246.627 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.242 local terms energy: -122.285807 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -343.308288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.308288 (E_RNA) where: Base-Base interactions energy: -237.402 where: short stacking energy: -107.674 Base-Backbone interact. energy: 5.081 local terms energy: -110.987165 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -309.099118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.099118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.099118 (E_RNA) where: Base-Base interactions energy: -190.941 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.252 local terms energy: -117.906198 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -14.781 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -259.525907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.525907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.525907 (E_RNA) where: Base-Base interactions energy: -161.442 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.207 local terms energy: -97.876542 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -15.899 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -119.565063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.565063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.565063 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.839 local terms energy: -66.012723 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -113.196148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.196148 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -47.468 Base-Backbone interact. energy: 0.347 local terms energy: -64.943211 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -1.513 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -389.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908400 (E_RNA) where: Base-Base interactions energy: -263.337 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.029 local terms energy: -126.542684 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -34.373 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: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -389.991077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991077 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -122.121 Base-Backbone interact. energy: -0.283 local terms energy: -125.888837 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -384.031109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.031109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.031109 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -115.157 Base-Backbone interact. energy: 0.342 local terms energy: -124.660051 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -360.716648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.716648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.716648 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -98.881 Base-Backbone interact. energy: -0.605 local terms energy: -112.790660 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -348.399209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.399209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.399209 (E_RNA) where: Base-Base interactions energy: -242.060 where: short stacking energy: -105.225 Base-Backbone interact. energy: -1.522 local terms energy: -104.817331 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -338.804294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.804294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.804294 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -93.526 Base-Backbone interact. energy: -0.463 local terms energy: -109.541859 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -32.242 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: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -346.814930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.814930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.814930 (E_RNA) where: Base-Base interactions energy: -241.436 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.246 local terms energy: -105.132662 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -248.348700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.348700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.348700 (E_RNA) where: Base-Base interactions energy: -147.700 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.096 local terms energy: -100.552951 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -112.506889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.506889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.506889 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -34.071 Base-Backbone interact. energy: -0.567 local terms energy: -71.580977 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: 0.134 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: 491 Temperature: 1.350000 Total energy: -110.879949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.879949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.879949 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -30.193 Base-Backbone interact. energy: -0.422 local terms energy: -63.541264 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -395.920796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.920796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.920796 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -122.061 Base-Backbone interact. energy: -0.005 local terms energy: -125.619612 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -391.189281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.189281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.189281 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -114.426 Base-Backbone interact. energy: -1.477 local terms energy: -127.857119 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -375.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.830323 (E_RNA) where: Base-Base interactions energy: -251.545 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.007 local terms energy: -124.278043 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -379.982160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.982160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.982160 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.051 local terms energy: -124.978918 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -372.953920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.953920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.953920 (E_RNA) where: Base-Base interactions energy: -257.289 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.010 local terms energy: -115.654885 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -309.108939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108939 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.312 local terms energy: -104.071552 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -21.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -340.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.710908 (E_RNA) where: Base-Base interactions energy: -231.689 where: short stacking energy: -106.694 Base-Backbone interact. energy: -0.257 local terms energy: -108.764727 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -221.727888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.727888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.727888 (E_RNA) where: Base-Base interactions energy: -130.445 where: short stacking energy: -62.168 Base-Backbone interact. energy: -0.746 local terms energy: -90.537016 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -13.010 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: 492 Temperature: 1.300000 Total energy: -114.289901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.289901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.289901 (E_RNA) where: Base-Base interactions energy: -47.145 where: short stacking energy: -43.883 Base-Backbone interact. energy: -0.184 local terms energy: -66.961139 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -113.917906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.917906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917906 (E_RNA) where: Base-Base interactions energy: -49.485 where: short stacking energy: -31.539 Base-Backbone interact. energy: 2.166 local terms energy: -66.599530 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: 0.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -402.195912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.195912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.195912 (E_RNA) where: Base-Base interactions energy: -274.051 where: short stacking energy: -121.556 Base-Backbone interact. energy: -0.240 local terms energy: -127.904952 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -383.989366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.989366 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -113.017 Base-Backbone interact. energy: 1.443 local terms energy: -123.061772 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -379.154122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.154122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.154122 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -117.649 Base-Backbone interact. energy: -0.008 local terms energy: -122.342788 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -372.786119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.786119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.786119 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.201 local terms energy: -117.106453 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.256 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: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -359.687478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.687478 (E_RNA) where: Base-Base interactions energy: -242.891 where: short stacking energy: -104.995 Base-Backbone interact. energy: -0.003 local terms energy: -116.793547 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -338.409218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.409218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.409218 (E_RNA) where: Base-Base interactions energy: -226.425 where: short stacking energy: -100.433 Base-Backbone interact. energy: -0.622 local terms energy: -111.362654 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -305.666178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.666178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.666178 (E_RNA) where: Base-Base interactions energy: -192.663 where: short stacking energy: -95.835 Base-Backbone interact. energy: -0.066 local terms energy: -112.937238 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -30.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -237.136594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136594 (E_RNA) where: Base-Base interactions energy: -143.379 where: short stacking energy: -56.246 Base-Backbone interact. energy: -0.183 local terms energy: -93.574978 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -22.305 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: 493 Temperature: 1.300000 Total energy: -119.451758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.451758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.451758 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.041 local terms energy: -76.842602 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -112.834369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.834369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.834369 (E_RNA) where: Base-Base interactions energy: -34.494 where: short stacking energy: -26.150 Base-Backbone interact. energy: -0.869 local terms energy: -77.471409 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -1.958 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -399.450638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.450638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.450638 (E_RNA) where: Base-Base interactions energy: -275.502 where: short stacking energy: -117.951 Base-Backbone interact. energy: -0.002 local terms energy: -123.946671 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -388.037923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.037923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.037923 (E_RNA) where: Base-Base interactions energy: -259.958 where: short stacking energy: -120.774 Base-Backbone interact. energy: -1.151 local terms energy: -126.928933 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -384.751186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.751186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.751186 (E_RNA) where: Base-Base interactions energy: -258.157 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.167 local terms energy: -126.427113 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -378.294827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.294827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.294827 (E_RNA) where: Base-Base interactions energy: -262.031 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.000 local terms energy: -116.263069 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -333.671856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.671856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.671856 (E_RNA) where: Base-Base interactions energy: -233.456 where: short stacking energy: -101.183 Base-Backbone interact. energy: 0.029 local terms energy: -100.244627 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -12.142 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: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -310.179673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.179673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.179673 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.124 local terms energy: -100.507555 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -296.466050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.466050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.466050 (E_RNA) where: Base-Base interactions energy: -198.996 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.258 local terms energy: -97.212083 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -221.541039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.541039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.541039 (E_RNA) where: Base-Base interactions energy: -137.746 where: short stacking energy: -66.286 Base-Backbone interact. energy: -0.919 local terms energy: -82.876101 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -116.412934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.412934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.412934 (E_RNA) where: Base-Base interactions energy: -39.197 where: short stacking energy: -37.309 Base-Backbone interact. energy: -1.022 local terms energy: -76.193363 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: 2.017 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -107.208923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.208923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.208923 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -30.560 Base-Backbone interact. energy: 0.586 local terms energy: -63.730870 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: 3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -396.793963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793963 (E_RNA) where: Base-Base interactions energy: -269.395 where: short stacking energy: -126.911 Base-Backbone interact. energy: -0.003 local terms energy: -127.396151 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.690229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.690229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.690229 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.031 local terms energy: -127.625305 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -381.844007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.844007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.844007 (E_RNA) where: Base-Base interactions energy: -256.669 where: short stacking energy: -117.977 Base-Backbone interact. energy: -1.497 local terms energy: -123.678270 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -365.654248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654248 (E_RNA) where: Base-Base interactions energy: -243.675 where: short stacking energy: -108.618 Base-Backbone interact. energy: 1.254 local terms energy: -123.233560 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -372.181613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.181613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.181613 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -110.146 Base-Backbone interact. energy: -1.706 local terms energy: -114.771769 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -309.540179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.540179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.540179 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.185 local terms energy: -103.327569 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -301.444726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.444726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.444726 (E_RNA) where: Base-Base interactions energy: -196.134 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.158 local terms energy: -105.152280 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -24.851 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: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -239.227913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.227913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.227913 (E_RNA) where: Base-Base interactions energy: -155.244 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.037 local terms energy: -83.946459 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -116.371067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.371067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.371067 (E_RNA) where: Base-Base interactions energy: -37.835 where: short stacking energy: -34.578 Base-Backbone interact. energy: 0.901 local terms energy: -79.436972 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -113.687465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.687465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.687465 (E_RNA) where: Base-Base interactions energy: -43.017 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.398 local terms energy: -70.271794 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: 0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -395.198365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198365 (E_RNA) where: Base-Base interactions energy: -266.331 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.669 local terms energy: -128.197647 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -36.621 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -392.321735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.321735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.321735 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.469 local terms energy: -127.209298 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.983 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: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -376.401856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401856 (E_RNA) where: Base-Base interactions energy: -260.816 where: short stacking energy: -110.194 Base-Backbone interact. energy: -0.102 local terms energy: -115.484153 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -379.820761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.820761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.820761 (E_RNA) where: Base-Base interactions energy: -259.893 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.721 local terms energy: -119.207121 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -365.875352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.875352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.875352 (E_RNA) where: Base-Base interactions energy: -254.818 where: short stacking energy: -107.764 Base-Backbone interact. energy: -0.050 local terms energy: -111.007508 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -316.053514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.053514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.053514 (E_RNA) where: Base-Base interactions energy: -201.295 where: short stacking energy: -92.595 Base-Backbone interact. energy: -0.000 local terms energy: -114.758247 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -328.816723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.816723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.816723 (E_RNA) where: Base-Base interactions energy: -216.934 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.146 local terms energy: -111.736530 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -216.699670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.699670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.699670 (E_RNA) where: Base-Base interactions energy: -131.770 where: short stacking energy: -47.777 Base-Backbone interact. energy: -0.177 local terms energy: -84.752493 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -5.371 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -125.589389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.589389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.589389 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.109 local terms energy: -82.006572 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -103.245279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245279 (E_RNA) where: Base-Base interactions energy: -37.587 where: short stacking energy: -37.587 Base-Backbone interact. energy: -0.307 local terms energy: -65.351316 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -397.202609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.202609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.202609 (E_RNA) where: Base-Base interactions energy: -274.341 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.010 local terms energy: -122.852234 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.983 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -392.203528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.203528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.203528 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -118.257 Base-Backbone interact. energy: -0.778 local terms energy: -118.589801 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -378.625898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.625898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.625898 (E_RNA) where: Base-Base interactions energy: -259.822 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.000 local terms energy: -118.803373 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -376.834640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834640 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -117.701 Base-Backbone interact. energy: -2.832 local terms energy: -114.112129 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -362.728390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.728390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.728390 (E_RNA) where: Base-Base interactions energy: -242.129 where: short stacking energy: -109.231 Base-Backbone interact. energy: -0.011 local terms energy: -120.588050 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -304.665475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665475 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.011 local terms energy: -99.986097 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -12.266 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -28.735 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -306.111219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.111219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.111219 (E_RNA) where: Base-Base interactions energy: -201.897 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.108 local terms energy: -104.106436 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -25.412 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: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -215.207178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.207178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.207178 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -58.149 Base-Backbone interact. energy: 0.227 local terms energy: -89.304553 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -104.717131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.717131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.717131 (E_RNA) where: Base-Base interactions energy: -37.964 where: short stacking energy: -33.390 Base-Backbone interact. energy: -0.712 local terms energy: -66.041246 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -99.011059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.011059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.011059 (E_RNA) where: Base-Base interactions energy: -33.714 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.259 local terms energy: -65.037976 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -388.466946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.466946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466946 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -114.236 Base-Backbone interact. energy: -0.073 local terms energy: -126.233766 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -379.951736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.951736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.951736 (E_RNA) where: Base-Base interactions energy: -269.249 where: short stacking energy: -122.804 Base-Backbone interact. energy: 3.104 local terms energy: -113.807059 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -373.494177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494177 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -118.741 Base-Backbone interact. energy: -0.643 local terms energy: -113.710092 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -377.226485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.226485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.226485 (E_RNA) where: Base-Base interactions energy: -248.505 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.017 local terms energy: -128.704508 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.851 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -377.105297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.105297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.105297 (E_RNA) where: Base-Base interactions energy: -263.742 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.006 local terms energy: -113.357554 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -316.678994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.678994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.678994 (E_RNA) where: Base-Base interactions energy: -198.784 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.053 local terms energy: -117.842066 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -312.579561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.579561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.579561 (E_RNA) where: Base-Base interactions energy: -212.870 where: short stacking energy: -83.535 Base-Backbone interact. energy: 0.349 local terms energy: -100.058483 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -218.796813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.796813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.796813 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -65.219 Base-Backbone interact. energy: -0.294 local terms energy: -89.000941 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -126.346142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.346142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.346142 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -41.041 Base-Backbone interact. energy: -0.293 local terms energy: -80.115044 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -103.932055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.932055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.932055 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -25.416 Base-Backbone interact. energy: 1.046 local terms energy: -64.717812 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -11.333 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -404.136801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.136801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.136801 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -125.199 Base-Backbone interact. energy: -0.524 local terms energy: -128.330098 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -381.924354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924354 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.055 local terms energy: -122.728867 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -389.393929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393929 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.048 local terms energy: -119.518942 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -369.422619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.422619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422619 (E_RNA) where: Base-Base interactions energy: -251.521 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.541 local terms energy: -117.361103 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -358.538065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.538065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.538065 (E_RNA) where: Base-Base interactions energy: -244.872 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.625 local terms energy: -113.041230 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -340.291531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.291531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291531 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.069 local terms energy: -110.126818 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -316.139665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.139665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.139665 (E_RNA) where: Base-Base interactions energy: -206.718 where: short stacking energy: -86.977 Base-Backbone interact. energy: -0.017 local terms energy: -109.404235 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -220.632642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.632642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.632642 (E_RNA) where: Base-Base interactions energy: -128.037 where: short stacking energy: -64.308 Base-Backbone interact. energy: -1.113 local terms energy: -91.481856 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -175.720797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.720797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720797 (E_RNA) where: Base-Base interactions energy: -98.837 where: short stacking energy: -58.944 Base-Backbone interact. energy: -0.205 local terms energy: -76.678388 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -127.224728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.224728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.224728 (E_RNA) where: Base-Base interactions energy: -54.234 where: short stacking energy: -39.123 Base-Backbone interact. energy: -0.345 local terms energy: -72.645486 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -393.709889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.709889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.709889 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.028 local terms energy: -132.667285 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -385.508940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508940 (E_RNA) where: Base-Base interactions energy: -260.787 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.639 local terms energy: -124.082297 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -383.060537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.060537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.060537 (E_RNA) where: Base-Base interactions energy: -266.529 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.003 local terms energy: -116.527691 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -32.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -382.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482073 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.874 local terms energy: -115.585721 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -357.984328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.984328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.984328 (E_RNA) where: Base-Base interactions energy: -246.092 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.216 local terms energy: -111.676712 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -31.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -355.136454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.136454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136454 (E_RNA) where: Base-Base interactions energy: -243.180 where: short stacking energy: -106.171 Base-Backbone interact. energy: 1.025 local terms energy: -112.981088 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -313.426164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.426164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.426164 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -90.824 Base-Backbone interact. energy: -0.678 local terms energy: -110.256266 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -206.701423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.701423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.701423 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -56.720 Base-Backbone interact. energy: 2.736 local terms energy: -90.121803 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -119.640115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.640115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.640115 (E_RNA) where: Base-Base interactions energy: -41.515 where: short stacking energy: -37.776 Base-Backbone interact. energy: 0.133 local terms energy: -78.258347 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -115.417399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.417399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.417399 (E_RNA) where: Base-Base interactions energy: -38.733 where: short stacking energy: -26.727 Base-Backbone interact. energy: -1.058 local terms energy: -75.626270 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -388.056583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056583 (E_RNA) where: Base-Base interactions energy: -258.893 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.223 local terms energy: -128.941154 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -385.446959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446959 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.052 local terms energy: -125.526827 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -384.424317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424317 (E_RNA) where: Base-Base interactions energy: -262.553 where: short stacking energy: -121.329 Base-Backbone interact. energy: -0.835 local terms energy: -121.036452 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.681 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: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -370.488594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.488594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.488594 (E_RNA) where: Base-Base interactions energy: -249.644 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.632 local terms energy: -120.212304 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -32.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -349.078565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.078565 (E_RNA) where: Base-Base interactions energy: -239.152 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.106 local terms energy: -109.819754 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -349.594066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594066 (E_RNA) where: Base-Base interactions energy: -245.788 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.015 local terms energy: -103.790426 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -309.155922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.155922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.155922 (E_RNA) where: Base-Base interactions energy: -205.495 where: short stacking energy: -94.742 Base-Backbone interact. energy: 0.530 local terms energy: -104.191210 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -218.220808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.220808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.220808 (E_RNA) where: Base-Base interactions energy: -136.854 where: short stacking energy: -58.837 Base-Backbone interact. energy: -1.424 local terms energy: -79.943731 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -106.301573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.301573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.301573 (E_RNA) where: Base-Base interactions energy: -35.614 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.316 local terms energy: -70.371809 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 2.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -117.432909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.432909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.432909 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.177 local terms energy: -79.947948 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17607235 moves confirmed later: 19674707 all moves confirmed: 37281942 percent of confirmed moves: 4.660243 current total energy: -351.548189 recalc. total energy: -351.548189 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 29081203 moves confirmed later: 34667624 all moves confirmed: 63748827 percent of confirmed moves: 7.968603 current total energy: -343.690070 recalc. total energy: -343.690070 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16170159 moves confirmed later: 17780421 all moves confirmed: 33950580 percent of confirmed moves: 4.243823 current total energy: -341.829783 recalc. total energy: -341.829783 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17603548 moves confirmed later: 19694536 all moves confirmed: 37298084 percent of confirmed moves: 4.662261 current total energy: -319.084238 recalc. total energy: -319.084238 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 23891701 moves confirmed later: 27909138 all moves confirmed: 51800839 percent of confirmed moves: 6.475105 current total energy: -292.015079 recalc. total energy: -292.015079 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15826835 moves confirmed later: 17328832 all moves confirmed: 33155667 percent of confirmed moves: 4.144458 current total energy: -293.327356 recalc. total energy: -293.327356 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 23584431 moves confirmed later: 27523329 all moves confirmed: 51107760 percent of confirmed moves: 6.388470 current total energy: -206.358303 recalc. total energy: -206.358303 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 33201367 moves confirmed later: 40038983 all moves confirmed: 73240350 percent of confirmed moves: 9.155044 current total energy: -181.291166 recalc. total energy: -181.291166 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 31747867 moves confirmed later: 38115007 all moves confirmed: 69862874 percent of confirmed moves: 8.732859 current total energy: -39.973539 recalc. total energy: -39.973539 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 29640372 moves confirmed later: 35360028 all moves confirmed: 65000400 percent of confirmed moves: 8.125050 current total energy: -42.110749 recalc. total energy: -42.110749 out arg RESULTS//1/CICCIO-52c8f5ba_01 Time of doing 8000000 iterations: 4575.308 seconds