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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/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/Studentdhd-0ec6a7a3/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentdhd-0ec6a7a3/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -129.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.008737 (E_RNA) where: Base-Base interactions energy: -62.413 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.228 local terms energy: -66.367806 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -198.831784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.831784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831784 (E_RNA) where: Base-Base interactions energy: -102.730 where: short stacking energy: -58.224 Base-Backbone interact. energy: -0.091 local terms energy: -96.010836 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757387 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -33.263 Base-Backbone interact. energy: 2.973 local terms energy: -77.854448 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -202.407961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.407961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.407961 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -62.739 Base-Backbone interact. energy: 0.060 local terms energy: -85.843740 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -124.131434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.131434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.131434 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -40.485 Base-Backbone interact. energy: -0.755 local terms energy: -74.286574 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -105.978546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.978546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.978546 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -41.001 Base-Backbone interact. energy: -0.186 local terms energy: -62.909390 where: bonds (distance) C4'-P energy: -13.968 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -204.788984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.788984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.788984 (E_RNA) where: Base-Base interactions energy: -114.605 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.184 local terms energy: -90.000274 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -130.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735026 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.288 local terms energy: -75.022545 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.517 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: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -111.983544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.983544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.983544 (E_RNA) where: Base-Base interactions energy: -37.773 where: short stacking energy: -31.602 Base-Backbone interact. energy: -1.460 local terms energy: -72.750879 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -111.204769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.204769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.204769 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -38.505 Base-Backbone interact. energy: -0.537 local terms energy: -71.484884 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -7.753 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: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -209.648331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648331 (E_RNA) where: Base-Base interactions energy: -113.738 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.154 local terms energy: -95.756482 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -18.827 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: 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: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -126.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.417281 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.220 local terms energy: -72.266460 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -115.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.499738 (E_RNA) where: Base-Base interactions energy: -38.594 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.160 local terms energy: -76.745826 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -116.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304830 (E_RNA) where: Base-Base interactions energy: -48.448 where: short stacking energy: -42.948 Base-Backbone interact. energy: 0.457 local terms energy: -68.314181 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -104.454945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.454945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.454945 (E_RNA) where: Base-Base interactions energy: -32.273 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.094 local terms energy: -72.087702 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -1.140 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: 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: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -252.804884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.804884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.804884 (E_RNA) where: Base-Base interactions energy: -149.515 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.165 local terms energy: -103.124706 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -22.419 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: 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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -126.884849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.884849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.884849 (E_RNA) where: Base-Base interactions energy: -44.358 where: short stacking energy: -44.252 Base-Backbone interact. energy: -0.411 local terms energy: -82.116433 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -117.381704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381704 (E_RNA) where: Base-Base interactions energy: -44.625 where: short stacking energy: -37.938 Base-Backbone interact. energy: -0.326 local terms energy: -72.430779 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -9.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -109.503717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.503717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.503717 (E_RNA) where: Base-Base interactions energy: -40.463 where: short stacking energy: -40.325 Base-Backbone interact. energy: -2.315 local terms energy: -66.725887 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -106.586238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.586238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.586238 (E_RNA) where: Base-Base interactions energy: -32.705 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.334 local terms energy: -73.547023 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -267.539709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.539709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.539709 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -79.463 Base-Backbone interact. energy: 0.317 local terms energy: -98.667543 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -119.361961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.361961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.361961 (E_RNA) where: Base-Base interactions energy: -43.109 where: short stacking energy: -38.863 Base-Backbone interact. energy: 1.223 local terms energy: -77.476220 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -0.820 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -124.099457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.099457 (E_RNA) where: Base-Base interactions energy: -43.426 where: short stacking energy: -35.005 Base-Backbone interact. energy: -0.913 local terms energy: -79.760642 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -140.806517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.806517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.806517 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -41.113 Base-Backbone interact. energy: -0.396 local terms energy: -66.426153 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -3.363 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: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -100.428177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.428177 (E_RNA) where: Base-Base interactions energy: -31.198 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.274 local terms energy: -68.956286 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -365.889146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.889146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.889146 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.114 local terms energy: -113.185821 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -31.504 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -382.051787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051787 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -112.901 Base-Backbone interact. energy: -2.648 local terms energy: -120.287412 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -14.823 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: 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: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -287.597234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.597234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597234 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.060 local terms energy: -100.951261 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -26.119 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: 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -201.107773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107773 (E_RNA) where: Base-Base interactions energy: -112.165 where: short stacking energy: -70.826 Base-Backbone interact. energy: 0.236 local terms energy: -89.178704 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -154.951092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.951092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.951092 (E_RNA) where: Base-Base interactions energy: -79.485 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.692 local terms energy: -74.773901 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -4.884 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: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -117.065320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.065320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.065320 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -40.615 Base-Backbone interact. energy: -0.169 local terms energy: -74.031444 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -113.385157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.385157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.385157 (E_RNA) where: Base-Base interactions energy: -43.602 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.184 local terms energy: -69.598496 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -2.253 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -111.430403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.430403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.430403 (E_RNA) where: Base-Base interactions energy: -64.642 where: short stacking energy: -33.515 Base-Backbone interact. energy: -1.674 local terms energy: -45.114603 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -3.072 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -355.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.799468 (E_RNA) where: Base-Base interactions energy: -231.816 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.600 local terms energy: -123.383474 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -18.251 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -387.946170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.946170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.946170 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.488 local terms energy: -120.748456 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -280.318658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.318658 (E_RNA) where: Base-Base interactions energy: -175.183 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.839 local terms energy: -104.296416 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -245.232720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.232720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.232720 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -80.736 Base-Backbone interact. energy: 0.470 local terms energy: -92.608788 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -227.040720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.040720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040720 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -62.120 Base-Backbone interact. energy: -1.547 local terms energy: -85.960448 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -13.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -124.734945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.734945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.734945 (E_RNA) where: Base-Base interactions energy: -53.937 where: short stacking energy: -34.665 Base-Backbone interact. energy: -0.067 local terms energy: -70.730649 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -128.907284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.907284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.907284 (E_RNA) where: Base-Base interactions energy: -48.698 where: short stacking energy: -41.947 Base-Backbone interact. energy: -0.329 local terms energy: -79.880352 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -114.382354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.382354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.382354 (E_RNA) where: Base-Base interactions energy: -51.140 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.914 local terms energy: -62.328567 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -5.236 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -108.227892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.227892 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.234 local terms energy: -66.457275 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 6.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -383.574160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574160 (E_RNA) where: Base-Base interactions energy: -259.077 where: short stacking energy: -106.963 Base-Backbone interact. energy: -1.012 local terms energy: -123.484599 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -35.781 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -354.130931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.130931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.130931 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.145 local terms energy: -110.771983 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -29.700 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: 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: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -313.257742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.257742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.257742 (E_RNA) where: Base-Base interactions energy: -214.648 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.252 local terms energy: -98.357631 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.700 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: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -217.479692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479692 (E_RNA) where: Base-Base interactions energy: -127.919 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.035 local terms energy: -89.525609 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -233.866823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.866823 (E_RNA) where: Base-Base interactions energy: -150.349 where: short stacking energy: -62.197 Base-Backbone interact. energy: 1.005 local terms energy: -84.522754 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -136.096495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.096495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.096495 (E_RNA) where: Base-Base interactions energy: -62.334 where: short stacking energy: -34.226 Base-Backbone interact. energy: -0.390 local terms energy: -73.372427 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: 3.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -141.554934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.554934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.554934 (E_RNA) where: Base-Base interactions energy: -49.368 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.416 local terms energy: -91.771268 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -101.282138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.282138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.282138 (E_RNA) where: Base-Base interactions energy: -31.111 where: short stacking energy: -28.373 Base-Backbone interact. energy: 0.150 local terms energy: -70.320835 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.791269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.791269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.791269 (E_RNA) where: Base-Base interactions energy: -26.718 where: short stacking energy: -19.301 Base-Backbone interact. energy: -0.470 local terms energy: -76.603582 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: 1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -389.635089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.635089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635089 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -115.744 Base-Backbone interact. energy: -3.000 local terms energy: -125.156758 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -342.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094126 (E_RNA) where: Base-Base interactions energy: -230.512 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.103 local terms energy: -111.479220 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -352.986304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.986304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.986304 (E_RNA) where: Base-Base interactions energy: -238.908 where: short stacking energy: -98.040 Base-Backbone interact. energy: 0.181 local terms energy: -114.259513 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -33.046 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: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -311.022063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.022063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.022063 (E_RNA) where: Base-Base interactions energy: -208.512 where: short stacking energy: -97.204 Base-Backbone interact. energy: 0.175 local terms energy: -102.685063 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -225.775036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.775036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.775036 (E_RNA) where: Base-Base interactions energy: -136.109 where: short stacking energy: -67.885 Base-Backbone interact. energy: -0.035 local terms energy: -89.630920 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -218.796368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.796368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.796368 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -49.968 Base-Backbone interact. energy: -0.216 local terms energy: -90.916491 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -2.449 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -134.766547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.766547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.766547 (E_RNA) where: Base-Base interactions energy: -74.036 where: short stacking energy: -51.938 Base-Backbone interact. energy: -0.077 local terms energy: -60.653998 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -0.593 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: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -112.361725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.361725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.361725 (E_RNA) where: Base-Base interactions energy: -31.595 where: short stacking energy: -30.708 Base-Backbone interact. energy: -0.464 local terms energy: -80.301981 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -0.487 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: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -124.670516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.670516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.670516 (E_RNA) where: Base-Base interactions energy: -53.798 where: short stacking energy: -43.824 Base-Backbone interact. energy: -0.072 local terms energy: -70.799827 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -4.588 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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -110.133139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.133139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.133139 (E_RNA) where: Base-Base interactions energy: -43.138 where: short stacking energy: -39.661 Base-Backbone interact. energy: -0.764 local terms energy: -66.230666 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -394.029982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.029982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.029982 (E_RNA) where: Base-Base interactions energy: -262.146 where: short stacking energy: -117.640 Base-Backbone interact. energy: -0.020 local terms energy: -131.864807 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.406 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -350.204304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.204304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.204304 (E_RNA) where: Base-Base interactions energy: -239.285 where: short stacking energy: -102.730 Base-Backbone interact. energy: -0.308 local terms energy: -110.611532 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -374.541571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541571 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.204 local terms energy: -118.091310 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -307.268276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.268276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.268276 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.710 local terms energy: -99.163011 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -240.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.489699 (E_RNA) where: Base-Base interactions energy: -164.282 where: short stacking energy: -62.400 Base-Backbone interact. energy: -0.737 local terms energy: -75.470396 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -14.400 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: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -211.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.995005 (E_RNA) where: Base-Base interactions energy: -118.954 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.606 local terms energy: -92.434860 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -145.075848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.075848 (E_RNA) where: Base-Base interactions energy: -69.729 where: short stacking energy: -51.754 Base-Backbone interact. energy: -2.494 local terms energy: -72.853007 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -129.486772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.486772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.486772 (E_RNA) where: Base-Base interactions energy: -57.218 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.437 local terms energy: -71.832100 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -10.159 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: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -115.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.333935 (E_RNA) where: Base-Base interactions energy: -30.024 where: short stacking energy: -27.490 Base-Backbone interact. energy: -1.298 local terms energy: -84.011895 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -4.752 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: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -105.331408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.331408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.331408 (E_RNA) where: Base-Base interactions energy: -32.077 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.234 local terms energy: -73.020045 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -399.016028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.016028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.016028 (E_RNA) where: Base-Base interactions energy: -271.159 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.270 local terms energy: -127.586382 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -369.339916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.339916 (E_RNA) where: Base-Base interactions energy: -249.334 where: short stacking energy: -105.784 Base-Backbone interact. energy: -0.129 local terms energy: -119.877209 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -329.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.522524 (E_RNA) where: Base-Base interactions energy: -219.282 where: short stacking energy: -84.727 Base-Backbone interact. energy: -0.180 local terms energy: -110.060098 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -300.289665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.289665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.289665 (E_RNA) where: Base-Base interactions energy: -196.089 where: short stacking energy: -86.562 Base-Backbone interact. energy: 0.050 local terms energy: -104.250322 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -270.717887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.717887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.717887 (E_RNA) where: Base-Base interactions energy: -174.768 where: short stacking energy: -66.328 Base-Backbone interact. energy: 0.650 local terms energy: -96.600252 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -218.065620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.065620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.065620 (E_RNA) where: Base-Base interactions energy: -127.380 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.888 local terms energy: -89.797258 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -147.098938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.098938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.098938 (E_RNA) where: Base-Base interactions energy: -64.754 where: short stacking energy: -46.608 Base-Backbone interact. energy: 0.225 local terms energy: -82.569906 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -4.569 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: 19 Temperature: 1.250000 Total energy: -128.468021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.468021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.468021 (E_RNA) where: Base-Base interactions energy: -53.096 where: short stacking energy: -42.205 Base-Backbone interact. energy: -1.713 local terms energy: -73.659465 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -113.920674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.920674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.920674 (E_RNA) where: Base-Base interactions energy: -38.339 where: short stacking energy: -38.040 Base-Backbone interact. energy: 0.191 local terms energy: -75.772134 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.077722 (E_RNA) where: Base-Base interactions energy: -32.867 where: short stacking energy: -30.969 Base-Backbone interact. energy: -0.645 local terms energy: -89.566352 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -382.763661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763661 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -116.942 Base-Backbone interact. energy: -0.020 local terms energy: -123.916096 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -391.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.392108 (E_RNA) where: Base-Base interactions energy: -268.935 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.509 local terms energy: -121.947955 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -330.893161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.893161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893161 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -96.715 Base-Backbone interact. energy: -0.064 local terms energy: -99.409287 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -321.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.620825 (E_RNA) where: Base-Base interactions energy: -212.239 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.094 local terms energy: -109.287890 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -270.335693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.335693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.335693 (E_RNA) where: Base-Base interactions energy: -171.824 where: short stacking energy: -76.542 Base-Backbone interact. energy: 0.232 local terms energy: -98.743477 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -24.192 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: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -210.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362125 (E_RNA) where: Base-Base interactions energy: -128.302 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.338 local terms energy: -81.722094 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -12.237 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: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -150.856408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.856408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.856408 (E_RNA) where: Base-Base interactions energy: -74.761 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.096 local terms energy: -75.999816 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -4.407 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -134.878945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.878945 (E_RNA) where: Base-Base interactions energy: -62.581 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.154 local terms energy: -72.143385 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -119.268189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.268189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.268189 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -35.802 Base-Backbone interact. energy: -0.119 local terms energy: -76.516279 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -1.316 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.787017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.787017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.787017 (E_RNA) where: Base-Base interactions energy: -39.497 where: short stacking energy: -37.445 Base-Backbone interact. energy: 0.180 local terms energy: -70.470034 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -8.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -382.697023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.697023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.697023 (E_RNA) where: Base-Base interactions energy: -260.410 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.218 local terms energy: -122.069129 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -390.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.897484 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -120.734 Base-Backbone interact. energy: 0.213 local terms energy: -125.773558 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -324.853466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.853466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.853466 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -94.360 Base-Backbone interact. energy: -1.472 local terms energy: -103.022135 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -334.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957324 (E_RNA) where: Base-Base interactions energy: -229.762 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.900 local terms energy: -104.295478 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -290.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.901555 (E_RNA) where: Base-Base interactions energy: -182.387 where: short stacking energy: -87.867 Base-Backbone interact. energy: -1.136 local terms energy: -107.378582 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -216.755010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.755010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.755010 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -82.549 Base-Backbone interact. energy: -0.418 local terms energy: -92.590153 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -135.532887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.532887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.532887 (E_RNA) where: Base-Base interactions energy: -56.527 where: short stacking energy: -38.113 Base-Backbone interact. energy: -1.178 local terms energy: -77.828544 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -16.974 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: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -118.129695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.129695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.129695 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -30.509 Base-Backbone interact. energy: 1.547 local terms energy: -75.711628 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -118.388581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388581 (E_RNA) where: Base-Base interactions energy: -60.116 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.204 local terms energy: -58.068326 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -105.450378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.450378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450378 (E_RNA) where: Base-Base interactions energy: -41.888 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.353 local terms energy: -63.209731 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: 5.352 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -392.501238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.501238 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.357 local terms energy: -127.434183 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -386.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.561229 (E_RNA) where: Base-Base interactions energy: -255.767 where: short stacking energy: -116.523 Base-Backbone interact. energy: -0.071 local terms energy: -130.723339 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -347.097233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097233 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.090 local terms energy: -110.871326 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -34.040 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -318.836703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.836703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.836703 (E_RNA) where: Base-Base interactions energy: -215.689 where: short stacking energy: -87.698 Base-Backbone interact. energy: -1.323 local terms energy: -101.825068 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -290.568715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.568715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.568715 (E_RNA) where: Base-Base interactions energy: -191.398 where: short stacking energy: -82.123 Base-Backbone interact. energy: -0.645 local terms energy: -98.524775 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -209.451513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.451513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.451513 (E_RNA) where: Base-Base interactions energy: -125.499 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.333 local terms energy: -83.618829 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -9.622 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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -126.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.890372 (E_RNA) where: Base-Base interactions energy: -59.866 where: short stacking energy: -46.235 Base-Backbone interact. energy: 1.834 local terms energy: -68.858705 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -117.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.437641 (E_RNA) where: Base-Base interactions energy: -43.367 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.576 local terms energy: -73.494150 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -112.316988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.316988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.316988 (E_RNA) where: Base-Base interactions energy: -36.787 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.113 local terms energy: -75.417464 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -107.785161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785161 (E_RNA) where: Base-Base interactions energy: -39.103 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.671 local terms energy: -68.011651 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: 3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.791781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.791781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.791781 (E_RNA) where: Base-Base interactions energy: -269.851 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.016 local terms energy: -123.924659 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.295 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -350.049549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049549 (E_RNA) where: Base-Base interactions energy: -229.384 where: short stacking energy: -93.917 Base-Backbone interact. energy: -0.298 local terms energy: -120.368266 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -374.147911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.147911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.147911 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.002 local terms energy: -116.334984 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -12.763 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: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -303.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.444232 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.165 local terms energy: -105.335807 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -288.419685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.419685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.419685 (E_RNA) where: Base-Base interactions energy: -187.688 where: short stacking energy: -82.061 Base-Backbone interact. energy: 0.290 local terms energy: -101.021861 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -27.100 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: 23 Temperature: 1.150000 Total energy: -222.790822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.790822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.790822 (E_RNA) where: Base-Base interactions energy: -140.938 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.648 local terms energy: -81.205301 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -121.547938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547938 (E_RNA) where: Base-Base interactions energy: -46.670 where: short stacking energy: -29.907 Base-Backbone interact. energy: -1.345 local terms energy: -73.532495 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 5.969 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -128.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.144737 (E_RNA) where: Base-Base interactions energy: -41.465 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.014 local terms energy: -86.665727 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -109.576058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.576058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.576058 (E_RNA) where: Base-Base interactions energy: -40.936 where: short stacking energy: -34.754 Base-Backbone interact. energy: 3.531 local terms energy: -72.171453 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -100.629027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.629027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.629027 (E_RNA) where: Base-Base interactions energy: -37.985 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.531 local terms energy: -62.113405 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: 4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -394.273122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.273122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.273122 (E_RNA) where: Base-Base interactions energy: -263.481 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.628 local terms energy: -130.164137 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.676 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -358.755155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.755155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.755155 (E_RNA) where: Base-Base interactions energy: -243.169 where: short stacking energy: -102.478 Base-Backbone interact. energy: -0.003 local terms energy: -115.582356 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -379.699209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.699209 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -115.314 Base-Backbone interact. energy: 0.480 local terms energy: -120.284606 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -323.117137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.117137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.117137 (E_RNA) where: Base-Base interactions energy: -211.345 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.023 local terms energy: -111.748409 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -30.009 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -228.345703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.345703 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -59.297 Base-Backbone interact. energy: 0.819 local terms energy: -85.764871 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -283.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.294278 (E_RNA) where: Base-Base interactions energy: -192.702 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.470 local terms energy: -90.122353 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -22.018 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -118.001745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.001745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.001745 (E_RNA) where: Base-Base interactions energy: -38.453 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.094 local terms energy: -79.455088 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -5.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -125.244658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.244658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.244658 (E_RNA) where: Base-Base interactions energy: -51.320 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.734 local terms energy: -73.190882 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -110.851378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.851378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.851378 (E_RNA) where: Base-Base interactions energy: -37.532 where: short stacking energy: -27.567 Base-Backbone interact. energy: 0.915 local terms energy: -74.234266 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -107.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.331237 (E_RNA) where: Base-Base interactions energy: -41.440 where: short stacking energy: -39.926 Base-Backbone interact. energy: -1.302 local terms energy: -64.588922 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -389.073793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.073793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073793 (E_RNA) where: Base-Base interactions energy: -258.768 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.863 local terms energy: -129.443084 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -389.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.428826 (E_RNA) where: Base-Base interactions energy: -260.916 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.507 local terms energy: -128.005507 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.722 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -350.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652636 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.002 local terms energy: -107.413540 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -347.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.118805 (E_RNA) where: Base-Base interactions energy: -240.487 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.438 local terms energy: -106.194082 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -31.609 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -240.708203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.708203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.708203 (E_RNA) where: Base-Base interactions energy: -160.089 where: short stacking energy: -72.609 Base-Backbone interact. energy: -0.157 local terms energy: -80.462335 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -7.407 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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -262.786771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.786771 (E_RNA) where: Base-Base interactions energy: -163.031 where: short stacking energy: -80.915 Base-Backbone interact. energy: -0.518 local terms energy: -99.237858 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -18.968 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: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -131.820815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.820815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.820815 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -45.466 Base-Backbone interact. energy: -0.020 local terms energy: -83.630537 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -9.059 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -123.092421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.092421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.092421 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.253 local terms energy: -85.381636 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -121.519406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.519406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.519406 (E_RNA) where: Base-Base interactions energy: -51.985 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.300 local terms energy: -69.234598 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -4.638 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -105.525870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.525870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.525870 (E_RNA) where: Base-Base interactions energy: -48.605 where: short stacking energy: -37.290 Base-Backbone interact. energy: 2.702 local terms energy: -59.622595 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -399.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.763152 (E_RNA) where: Base-Base interactions energy: -276.702 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.001 local terms energy: -123.059521 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -382.358107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.358107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.358107 (E_RNA) where: Base-Base interactions energy: -267.766 where: short stacking energy: -120.737 Base-Backbone interact. energy: -0.237 local terms energy: -114.355578 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -12.219 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -344.601517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.601517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.601517 (E_RNA) where: Base-Base interactions energy: -231.832 where: short stacking energy: -101.789 Base-Backbone interact. energy: -0.126 local terms energy: -112.644491 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -345.413181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.413181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.413181 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -99.252 Base-Backbone interact. energy: 0.135 local terms energy: -113.127389 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -262.553625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.553625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.553625 (E_RNA) where: Base-Base interactions energy: -163.775 where: short stacking energy: -78.879 Base-Backbone interact. energy: -0.151 local terms energy: -98.627905 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -222.224163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.224163 (E_RNA) where: Base-Base interactions energy: -132.976 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.098 local terms energy: -89.149842 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -158.397832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.397832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.397832 (E_RNA) where: Base-Base interactions energy: -70.003 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.200 local terms energy: -88.194634 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -14.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -107.911896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.911896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.911896 (E_RNA) where: Base-Base interactions energy: -48.037 where: short stacking energy: -34.048 Base-Backbone interact. energy: 2.370 local terms energy: -62.244971 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -113.407373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.407373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.407373 (E_RNA) where: Base-Base interactions energy: -42.529 where: short stacking energy: -34.351 Base-Backbone interact. energy: -0.799 local terms energy: -70.079360 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.890 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: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -103.189657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.189657 (E_RNA) where: Base-Base interactions energy: -37.701 where: short stacking energy: -32.406 Base-Backbone interact. energy: 0.096 local terms energy: -65.584995 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.459 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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -393.838499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.838499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.838499 (E_RNA) where: Base-Base interactions energy: -274.136 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.001 local terms energy: -119.701528 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -376.678357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.678357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.678357 (E_RNA) where: Base-Base interactions energy: -260.147 where: short stacking energy: -112.781 Base-Backbone interact. energy: 0.147 local terms energy: -116.677870 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -359.214720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.214720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.214720 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -102.816 Base-Backbone interact. energy: -0.175 local terms energy: -114.227005 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -31.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -313.399648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.399648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.399648 (E_RNA) where: Base-Base interactions energy: -204.503 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.842 local terms energy: -108.054527 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -26.822 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: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -278.001792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.001792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.001792 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.408 local terms energy: -104.048019 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -216.885983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.885983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.885983 (E_RNA) where: Base-Base interactions energy: -138.006 where: short stacking energy: -57.306 Base-Backbone interact. energy: 0.733 local terms energy: -79.612723 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -6.858 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -139.771173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.771173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771173 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.151 Base-Backbone interact. energy: -0.987 local terms energy: -85.836500 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -123.369850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.369850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.369850 (E_RNA) where: Base-Base interactions energy: -46.002 where: short stacking energy: -39.280 Base-Backbone interact. energy: -0.184 local terms energy: -77.184029 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -14.642 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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -124.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.143637 (E_RNA) where: Base-Base interactions energy: -49.206 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.157 local terms energy: -74.781067 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: 1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -111.670360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.670360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.670360 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.110 local terms energy: -68.368063 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -397.131868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131868 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.749 local terms energy: -129.308403 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.154 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -393.547050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.547050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.547050 (E_RNA) where: Base-Base interactions energy: -270.390 where: short stacking energy: -120.274 Base-Backbone interact. energy: 3.355 local terms energy: -126.512391 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -381.001136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.001136 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -117.908 Base-Backbone interact. energy: -1.355 local terms energy: -123.516393 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -336.011210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.011210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.011210 (E_RNA) where: Base-Base interactions energy: -224.811 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.051 local terms energy: -111.149995 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.798 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -268.984421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.984421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.984421 (E_RNA) where: Base-Base interactions energy: -161.587 where: short stacking energy: -78.677 Base-Backbone interact. energy: -1.772 local terms energy: -105.626109 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -207.366935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.366935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.366935 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -57.918 Base-Backbone interact. energy: -0.199 local terms energy: -79.547839 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -134.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.956388 (E_RNA) where: Base-Base interactions energy: -50.672 where: short stacking energy: -46.982 Base-Backbone interact. energy: -0.151 local terms energy: -84.134103 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -120.617565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.617565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.617565 (E_RNA) where: Base-Base interactions energy: -39.226 where: short stacking energy: -35.413 Base-Backbone interact. energy: 0.648 local terms energy: -82.039296 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -108.173074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173074 (E_RNA) where: Base-Base interactions energy: -35.613 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.479 local terms energy: -72.080689 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -111.807590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.807590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.807590 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -38.049 Base-Backbone interact. energy: -0.912 local terms energy: -70.389990 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -390.393150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393150 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -119.517 Base-Backbone interact. energy: -0.135 local terms energy: -123.703547 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.273 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -380.665484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665484 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.196 local terms energy: -122.273104 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -387.879618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879618 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -116.625 Base-Backbone interact. energy: 0.133 local terms energy: -127.487516 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -16.327 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -343.728572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.728572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.728572 (E_RNA) where: Base-Base interactions energy: -227.354 where: short stacking energy: -102.368 Base-Backbone interact. energy: 0.539 local terms energy: -116.913139 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -241.805790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.805790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.805790 (E_RNA) where: Base-Base interactions energy: -148.773 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.196 local terms energy: -92.837601 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -15.961 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: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -144.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.872143 (E_RNA) where: Base-Base interactions energy: -67.905 where: short stacking energy: -47.293 Base-Backbone interact. energy: -0.252 local terms energy: -76.715092 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -6.897 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -185.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.930243 (E_RNA) where: Base-Base interactions energy: -87.450 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.107 local terms energy: -98.373255 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -127.450347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.450347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.450347 (E_RNA) where: Base-Base interactions energy: -42.818 where: short stacking energy: -41.774 Base-Backbone interact. energy: 1.918 local terms energy: -86.549815 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -112.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.093938 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -31.827 Base-Backbone interact. energy: -1.042 local terms energy: -75.216406 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -10.963 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -4.790 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: 29 Temperature: 1.350000 Total energy: -102.429378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.429378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.429378 (E_RNA) where: Base-Base interactions energy: -36.683 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.291 local terms energy: -65.454744 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -398.999464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.999464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.999464 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -120.136 Base-Backbone interact. energy: -0.081 local terms energy: -135.194901 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -383.963674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.963674 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -115.647 Base-Backbone interact. energy: 1.071 local terms energy: -120.897266 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -352.489016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.489016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489016 (E_RNA) where: Base-Base interactions energy: -239.522 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.306 local terms energy: -112.661201 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -31.200 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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -367.852113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.852113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.852113 (E_RNA) where: Base-Base interactions energy: -251.609 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.998 local terms energy: -115.244184 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -238.161561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.161561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.161561 (E_RNA) where: Base-Base interactions energy: -146.075 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.261 local terms energy: -91.825131 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -10.983 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: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -151.966654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.966654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.966654 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.150 local terms energy: -90.505433 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -128.650933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.650933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.650933 (E_RNA) where: Base-Base interactions energy: -47.248 where: short stacking energy: -41.490 Base-Backbone interact. energy: -0.114 local terms energy: -81.289433 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -125.103293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.103293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.103293 (E_RNA) where: Base-Base interactions energy: -43.120 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.573 local terms energy: -81.409677 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -116.820354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.820354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.820354 (E_RNA) where: Base-Base interactions energy: -45.748 where: short stacking energy: -31.501 Base-Backbone interact. energy: -0.735 local terms energy: -70.337791 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -115.196488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.196488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.196488 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -46.717 Base-Backbone interact. energy: 1.990 local terms energy: -70.468802 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -8.977 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -396.817909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.817909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.817909 (E_RNA) where: Base-Base interactions energy: -278.541 where: short stacking energy: -119.586 Base-Backbone interact. energy: 0.116 local terms energy: -118.393081 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -388.807493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.807493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.807493 (E_RNA) where: Base-Base interactions energy: -260.097 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.336 local terms energy: -128.374408 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -352.822723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822723 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -97.708 Base-Backbone interact. energy: -0.017 local terms energy: -114.900516 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -31.221 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: 31 Temperature: 1.050000 Total energy: -367.957593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957593 (E_RNA) where: Base-Base interactions energy: -248.355 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.208 local terms energy: -119.394228 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.932 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -253.852460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.852460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.852460 (E_RNA) where: Base-Base interactions energy: -153.862 where: short stacking energy: -90.311 Base-Backbone interact. energy: -0.219 local terms energy: -99.771415 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -160.258469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.258469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.258469 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -58.261 Base-Backbone interact. energy: 0.871 local terms energy: -93.112433 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -146.601593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.601593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.601593 (E_RNA) where: Base-Base interactions energy: -78.511 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.624 local terms energy: -67.465824 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -123.890030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.890030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.890030 (E_RNA) where: Base-Base interactions energy: -49.000 where: short stacking energy: -46.026 Base-Backbone interact. energy: 0.900 local terms energy: -75.790615 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -11.695 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -109.335650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.335650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.335650 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.467 local terms energy: -68.575133 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -110.548327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.548327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548327 (E_RNA) where: Base-Base interactions energy: -30.178 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.560 local terms energy: -79.810100 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -390.547781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547781 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -122.220 Base-Backbone interact. energy: -0.808 local terms energy: -125.769922 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -391.677473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677473 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.504 local terms energy: -127.687537 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -372.197180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.197180 (E_RNA) where: Base-Base interactions energy: -248.666 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.095 local terms energy: -123.435947 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -340.553739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.553739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.553739 (E_RNA) where: Base-Base interactions energy: -232.923 where: short stacking energy: -96.340 Base-Backbone interact. energy: 0.301 local terms energy: -107.931220 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -250.400910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.400910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.400910 (E_RNA) where: Base-Base interactions energy: -144.895 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.180 local terms energy: -105.326793 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -19.121 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -153.390131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.390131 (E_RNA) where: Base-Base interactions energy: -74.874 where: short stacking energy: -47.272 Base-Backbone interact. energy: -1.814 local terms energy: -76.702129 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -142.799306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.799306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.799306 (E_RNA) where: Base-Base interactions energy: -72.756 where: short stacking energy: -44.618 Base-Backbone interact. energy: 1.235 local terms energy: -71.278411 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -112.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.064921 (E_RNA) where: Base-Base interactions energy: -40.892 where: short stacking energy: -30.268 Base-Backbone interact. energy: -0.146 local terms energy: -71.026365 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -104.081953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.081953 (E_RNA) where: Base-Base interactions energy: -35.075 where: short stacking energy: -23.555 Base-Backbone interact. energy: -0.296 local terms energy: -68.710995 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: 6.328 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.970101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.970101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.970101 (E_RNA) where: Base-Base interactions energy: -37.533 where: short stacking energy: -36.616 Base-Backbone interact. energy: -0.358 local terms energy: -70.079030 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -378.496279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.496279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.496279 (E_RNA) where: Base-Base interactions energy: -254.302 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.383 local terms energy: -123.811620 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -388.502092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.502092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.502092 (E_RNA) where: Base-Base interactions energy: -257.332 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.512 local terms energy: -130.658151 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -18.652 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -383.669999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.669999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.669999 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.807 local terms energy: -124.314457 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -354.543994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.543994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.543994 (E_RNA) where: Base-Base interactions energy: -238.378 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.292 local terms energy: -115.873779 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.044 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: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -268.252228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.252228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.252228 (E_RNA) where: Base-Base interactions energy: -167.394 where: short stacking energy: -79.833 Base-Backbone interact. energy: 0.040 local terms energy: -100.897657 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -20.752 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: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -164.480989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.480989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.480989 (E_RNA) where: Base-Base interactions energy: -81.195 where: short stacking energy: -37.945 Base-Backbone interact. energy: -0.249 local terms energy: -83.036650 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -7.812 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: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -128.872886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.872886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.872886 (E_RNA) where: Base-Base interactions energy: -51.987 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.730 local terms energy: -76.156543 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -121.980748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.980748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.980748 (E_RNA) where: Base-Base interactions energy: -44.195 where: short stacking energy: -43.144 Base-Backbone interact. energy: 0.153 local terms energy: -77.938132 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -105.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.697477 (E_RNA) where: Base-Base interactions energy: -28.899 where: short stacking energy: -28.215 Base-Backbone interact. energy: -0.256 local terms energy: -76.542005 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -101.130412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.130412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.130412 (E_RNA) where: Base-Base interactions energy: -33.013 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.689 local terms energy: -67.428312 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -397.985340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.985340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.985340 (E_RNA) where: Base-Base interactions energy: -274.576 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.001 local terms energy: -123.408156 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -371.085841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.085841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.085841 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -113.446 Base-Backbone interact. energy: -0.176 local terms energy: -115.364526 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -366.925291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.925291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.925291 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.311 local terms energy: -119.688987 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -336.793981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.793981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.793981 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -102.132 Base-Backbone interact. energy: -0.052 local terms energy: -108.724923 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -277.333674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.333674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.333674 (E_RNA) where: Base-Base interactions energy: -182.896 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.057 local terms energy: -94.380772 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.204 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -169.211154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.211154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.211154 (E_RNA) where: Base-Base interactions energy: -76.632 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.840 local terms energy: -91.739167 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -10.282 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -123.401086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.401086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.401086 (E_RNA) where: Base-Base interactions energy: -53.869 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.710 local terms energy: -68.822129 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -2.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -124.651262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.651262 (E_RNA) where: Base-Base interactions energy: -55.024 where: short stacking energy: -43.919 Base-Backbone interact. energy: -0.510 local terms energy: -69.117047 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -115.493027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.493027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.493027 (E_RNA) where: Base-Base interactions energy: -36.059 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.089 local terms energy: -79.345243 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -114.961091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.961091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.961091 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -23.516 Base-Backbone interact. energy: -0.443 local terms energy: -75.623456 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: 1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -390.544963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.544963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.544963 (E_RNA) where: Base-Base interactions energy: -266.282 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.228 local terms energy: -124.035299 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -381.637922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.637922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.637922 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.614 local terms energy: -121.250269 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -373.838100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.838100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.838100 (E_RNA) where: Base-Base interactions energy: -254.969 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.041 local terms energy: -118.827370 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -36.292 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: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -332.267135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.267135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.267135 (E_RNA) where: Base-Base interactions energy: -218.638 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.286 local terms energy: -113.342597 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -255.121648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.121648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.121648 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -72.363 Base-Backbone interact. energy: -0.231 local terms energy: -82.183293 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -13.646 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: 35 Temperature: 1.150000 Total energy: -177.703237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.703237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.703237 (E_RNA) where: Base-Base interactions energy: -86.976 where: short stacking energy: -47.573 Base-Backbone interact. energy: -1.827 local terms energy: -88.899799 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -9.217 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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -142.666925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.666925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.666925 (E_RNA) where: Base-Base interactions energy: -75.251 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.445 local terms energy: -66.970816 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -134.771458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.771458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.771458 (E_RNA) where: Base-Base interactions energy: -61.117 where: short stacking energy: -38.022 Base-Backbone interact. energy: -0.948 local terms energy: -72.706332 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.118 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -145.166099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.166099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.166099 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -53.112 Base-Backbone interact. energy: -0.384 local terms energy: -88.164176 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -12.804 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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -95.015426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.015426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.015426 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -32.154 Base-Backbone interact. energy: 0.712 local terms energy: -61.907238 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 4.682 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: 36 Temperature: 0.900000 Total energy: -385.050965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.050965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.050965 (E_RNA) where: Base-Base interactions energy: -258.242 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.606 local terms energy: -126.203529 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -19.588 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -396.028407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.028407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.028407 (E_RNA) where: Base-Base interactions energy: -273.151 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.873 local terms energy: -122.004478 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -343.955731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.955731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.955731 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -101.765 Base-Backbone interact. energy: -0.221 local terms energy: -108.572370 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -373.329429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.329429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.329429 (E_RNA) where: Base-Base interactions energy: -248.250 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.542 local terms energy: -124.537566 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -256.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.402022 (E_RNA) where: Base-Base interactions energy: -149.916 where: short stacking energy: -82.283 Base-Backbone interact. energy: -0.027 local terms energy: -106.459076 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -23.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -144.221806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.221806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.221806 (E_RNA) where: Base-Base interactions energy: -61.949 where: short stacking energy: -54.054 Base-Backbone interact. energy: -1.701 local terms energy: -80.571557 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -129.529367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.529367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.529367 (E_RNA) where: Base-Base interactions energy: -58.322 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.249 local terms energy: -70.958161 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -8.953 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -153.169131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.169131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.169131 (E_RNA) where: Base-Base interactions energy: -79.360 where: short stacking energy: -51.254 Base-Backbone interact. energy: -1.788 local terms energy: -72.021734 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -112.686558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.686558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.686558 (E_RNA) where: Base-Base interactions energy: -46.427 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.197 local terms energy: -66.062675 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -106.804912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.804912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804912 (E_RNA) where: Base-Base interactions energy: -33.946 where: short stacking energy: -22.914 Base-Backbone interact. energy: -0.763 local terms energy: -72.095345 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -12.853 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -394.410024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.410024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.410024 (E_RNA) where: Base-Base interactions energy: -267.463 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.004 local terms energy: -126.943614 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -394.472897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.472897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.472897 (E_RNA) where: Base-Base interactions energy: -264.824 where: short stacking energy: -119.185 Base-Backbone interact. energy: -0.003 local terms energy: -129.645893 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.921 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -342.421246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.421246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421246 (E_RNA) where: Base-Base interactions energy: -232.518 where: short stacking energy: -93.400 Base-Backbone interact. energy: -0.214 local terms energy: -109.689558 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -379.905272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.905272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.905272 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -110.619 Base-Backbone interact. energy: 0.582 local terms energy: -120.902825 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -36.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -246.483996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483996 (E_RNA) where: Base-Base interactions energy: -147.501 where: short stacking energy: -82.798 Base-Backbone interact. energy: -0.068 local terms energy: -98.915663 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -21.322 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -146.895789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.895789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.895789 (E_RNA) where: Base-Base interactions energy: -64.084 where: short stacking energy: -46.756 Base-Backbone interact. energy: -0.116 local terms energy: -82.696442 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -136.382753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.382753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.382753 (E_RNA) where: Base-Base interactions energy: -50.751 where: short stacking energy: -46.513 Base-Backbone interact. energy: -0.314 local terms energy: -85.317337 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -133.008878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.008878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.008878 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -55.368 Base-Backbone interact. energy: -0.276 local terms energy: -77.365363 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -136.942694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.942694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.942694 (E_RNA) where: Base-Base interactions energy: -68.042 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.604 local terms energy: -68.296970 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -110.311546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.311546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.311546 (E_RNA) where: Base-Base interactions energy: -41.512 where: short stacking energy: -41.512 Base-Backbone interact. energy: 1.833 local terms energy: -70.631969 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -386.457843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.457843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.457843 (E_RNA) where: Base-Base interactions energy: -259.908 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.931 local terms energy: -125.618886 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -394.374082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.374082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374082 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.003 local terms energy: -124.458630 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -372.049746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.049746 (E_RNA) where: Base-Base interactions energy: -255.021 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.020 local terms energy: -117.008410 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -303.138139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.138139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.138139 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.959 local terms energy: -90.001740 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -257.496661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.496661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.496661 (E_RNA) where: Base-Base interactions energy: -164.861 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.448 local terms energy: -92.187159 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -152.449825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.449825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.449825 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -60.702 Base-Backbone interact. energy: 0.081 local terms energy: -87.948959 where: bonds (distance) C4'-P energy: -13.674 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -16.107 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -124.969225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969225 (E_RNA) where: Base-Base interactions energy: -54.756 where: short stacking energy: -34.647 Base-Backbone interact. energy: 0.747 local terms energy: -70.960154 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -18.862 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: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -116.036181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.036181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.036181 (E_RNA) where: Base-Base interactions energy: -50.777 where: short stacking energy: -35.690 Base-Backbone interact. energy: -0.701 local terms energy: -64.558276 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: 0.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -111.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.764085 (E_RNA) where: Base-Base interactions energy: -38.686 where: short stacking energy: -25.109 Base-Backbone interact. energy: 0.678 local terms energy: -73.755367 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -143.569659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.569659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.569659 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.203 local terms energy: -73.585732 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -10.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -398.284186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.284186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.284186 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.697 local terms energy: -130.029308 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -380.703266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.703266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.703266 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -121.221 Base-Backbone interact. energy: -1.782 local terms energy: -119.420657 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -379.800113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800113 (E_RNA) where: Base-Base interactions energy: -254.017 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.175 local terms energy: -125.608708 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -284.322761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.322761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.322761 (E_RNA) where: Base-Base interactions energy: -179.672 where: short stacking energy: -95.643 Base-Backbone interact. energy: -0.028 local terms energy: -104.623347 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -23.713 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: 39 Temperature: 1.100000 Total energy: -274.357610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.357610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.357610 (E_RNA) where: Base-Base interactions energy: -191.381 where: short stacking energy: -71.244 Base-Backbone interact. energy: -0.920 local terms energy: -82.056024 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -13.405 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -142.963028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.963028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.963028 (E_RNA) where: Base-Base interactions energy: -62.169 where: short stacking energy: -53.851 Base-Backbone interact. energy: -0.857 local terms energy: -79.937767 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -126.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.738649 (E_RNA) where: Base-Base interactions energy: -41.215 where: short stacking energy: -38.323 Base-Backbone interact. energy: 0.297 local terms energy: -85.820393 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -4.635 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -111.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.870438 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -42.741 Base-Backbone interact. energy: -0.312 local terms energy: -63.290767 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -98.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.918399 (E_RNA) where: Base-Base interactions energy: -37.321 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.283 local terms energy: -61.314322 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: 2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -108.895438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.895438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.895438 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.370 local terms energy: -59.182782 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -5.430 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -388.194645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.194645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.194645 (E_RNA) where: Base-Base interactions energy: -264.599 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.746 local terms energy: -122.849491 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.100 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -393.174830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.174830 (E_RNA) where: Base-Base interactions energy: -260.644 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.482 local terms energy: -132.049052 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -383.974407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.974407 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.649 local terms energy: -120.427460 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -283.076477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.076477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.076477 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -87.879 Base-Backbone interact. energy: -0.260 local terms energy: -106.542150 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -24.871 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: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -282.797321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.797321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.797321 (E_RNA) where: Base-Base interactions energy: -184.088 where: short stacking energy: -81.777 Base-Backbone interact. energy: 1.624 local terms energy: -100.333271 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -130.148389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.148389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.148389 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -28.211 Base-Backbone interact. energy: -0.848 local terms energy: -85.189647 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -16.937 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: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -128.236105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.236105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.236105 (E_RNA) where: Base-Base interactions energy: -60.606 where: short stacking energy: -35.467 Base-Backbone interact. energy: -0.484 local terms energy: -67.146548 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -117.854480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.854480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.854480 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -41.049 Base-Backbone interact. energy: 2.918 local terms energy: -77.022001 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -8.418 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: 40 Temperature: 1.300000 Total energy: -121.416787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.416787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.416787 (E_RNA) where: Base-Base interactions energy: -53.865 where: short stacking energy: -43.579 Base-Backbone interact. energy: -1.104 local terms energy: -66.448062 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -15.009 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -110.812935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.812935 (E_RNA) where: Base-Base interactions energy: -27.062 where: short stacking energy: -23.449 Base-Backbone interact. energy: -0.064 local terms energy: -83.686314 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -10.798 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: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -395.459225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.459225 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.771 local terms energy: -131.610719 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -382.497414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.497414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497414 (E_RNA) where: Base-Base interactions energy: -266.490 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.005 local terms energy: -116.002268 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -10.910 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -381.323876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.323876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.323876 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -116.190 Base-Backbone interact. energy: -0.602 local terms energy: -129.418562 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -299.442808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.442808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.442808 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -80.638 Base-Backbone interact. energy: -0.349 local terms energy: -96.855235 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -17.570 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: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -268.198643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.198643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.198643 (E_RNA) where: Base-Base interactions energy: -166.374 where: short stacking energy: -84.968 Base-Backbone interact. energy: 0.109 local terms energy: -101.933766 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -137.630920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.630920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.630920 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -40.770 Base-Backbone interact. energy: 0.119 local terms energy: -67.605865 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -129.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.294254 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.286 local terms energy: -79.810205 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.166 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -119.879062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.879062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.879062 (E_RNA) where: Base-Base interactions energy: -54.004 where: short stacking energy: -36.285 Base-Backbone interact. energy: -0.216 local terms energy: -65.658899 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: 1.229 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -110.062475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.062475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.062475 (E_RNA) where: Base-Base interactions energy: -48.715 where: short stacking energy: -28.973 Base-Backbone interact. energy: 0.731 local terms energy: -62.078621 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -13.930 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -104.813371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.813371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813371 (E_RNA) where: Base-Base interactions energy: -47.129 where: short stacking energy: -25.822 Base-Backbone interact. energy: -0.306 local terms energy: -57.378940 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -403.288254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.288254 (E_RNA) where: Base-Base interactions energy: -279.933 where: short stacking energy: -127.439 Base-Backbone interact. energy: -0.238 local terms energy: -123.116794 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -379.198719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.198719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.198719 (E_RNA) where: Base-Base interactions energy: -262.402 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.004 local terms energy: -116.792699 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -381.825590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.825590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.825590 (E_RNA) where: Base-Base interactions energy: -258.671 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.165 local terms energy: -122.989528 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -292.524204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.524204 (E_RNA) where: Base-Base interactions energy: -192.242 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.869 local terms energy: -99.413395 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -289.255941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255941 (E_RNA) where: Base-Base interactions energy: -179.163 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.148 local terms energy: -109.944336 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.892 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -122.827816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.827816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.827816 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -42.471 Base-Backbone interact. energy: -0.087 local terms energy: -78.568122 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -134.785879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.785879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.785879 (E_RNA) where: Base-Base interactions energy: -52.985 where: short stacking energy: -50.925 Base-Backbone interact. energy: -0.225 local terms energy: -81.576728 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -8.529 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: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -121.346392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.346392 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.260 local terms energy: -84.689973 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -0.849 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: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -105.986982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.986982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.986982 (E_RNA) where: Base-Base interactions energy: -38.642 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.596 local terms energy: -66.748733 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -115.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.103349 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -28.484 Base-Backbone interact. energy: -0.305 local terms energy: -69.565940 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: 0.100 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: 43 Temperature: 0.900000 Total energy: -389.886090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.886090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.886090 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.000 local terms energy: -129.329529 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -393.827089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.827089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.827089 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.821 local terms energy: -124.216396 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -22.182 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -365.311433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.311433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.311433 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -112.431 Base-Backbone interact. energy: -1.118 local terms energy: -118.559481 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -296.676318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.676318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.676318 (E_RNA) where: Base-Base interactions energy: -194.335 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.117 local terms energy: -102.225233 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -291.916651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.916651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.916651 (E_RNA) where: Base-Base interactions energy: -186.346 where: short stacking energy: -93.235 Base-Backbone interact. energy: -0.604 local terms energy: -104.967298 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -142.510902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.510902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.510902 (E_RNA) where: Base-Base interactions energy: -65.112 where: short stacking energy: -49.427 Base-Backbone interact. energy: -0.727 local terms energy: -76.671582 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -133.101482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.101482 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -33.306 Base-Backbone interact. energy: -0.072 local terms energy: -94.842864 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -5.906 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: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -137.206812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.206812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.206812 (E_RNA) where: Base-Base interactions energy: -61.992 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.202 local terms energy: -75.012257 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -118.894262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.894262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.894262 (E_RNA) where: Base-Base interactions energy: -49.059 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.058 local terms energy: -69.777083 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -104.614592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.614592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614592 (E_RNA) where: Base-Base interactions energy: -36.321 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.207 local terms energy: -68.086340 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -397.127095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127095 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.001 local terms energy: -127.429733 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -17.041 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -388.987213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.987213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.987213 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -124.332 Base-Backbone interact. energy: 0.000 local terms energy: -127.317856 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -387.060040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060040 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.069 local terms energy: -124.565870 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -316.296125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.296125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.296125 (E_RNA) where: Base-Base interactions energy: -216.666 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.099 local terms energy: -99.531173 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -283.514997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.514997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.514997 (E_RNA) where: Base-Base interactions energy: -169.406 where: short stacking energy: -74.970 Base-Backbone interact. energy: -0.662 local terms energy: -113.447774 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -25.368 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -133.970385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970385 (E_RNA) where: Base-Base interactions energy: -61.643 where: short stacking energy: -55.072 Base-Backbone interact. energy: -0.672 local terms energy: -71.656273 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -143.371200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.371200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.371200 (E_RNA) where: Base-Base interactions energy: -67.565 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.127 local terms energy: -75.679610 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -120.631181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631181 (E_RNA) where: Base-Base interactions energy: -51.400 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.239 local terms energy: -68.992119 where: bonds (distance) C4'-P energy: -9.107 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -125.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.858103 (E_RNA) where: Base-Base interactions energy: -61.701 where: short stacking energy: -39.433 Base-Backbone interact. energy: 2.544 local terms energy: -66.701596 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -112.434899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.434899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.434899 (E_RNA) where: Base-Base interactions energy: -49.073 where: short stacking energy: -38.031 Base-Backbone interact. energy: -0.632 local terms energy: -62.730353 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -1.463 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -394.519870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.519870 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -128.005 Base-Backbone interact. energy: -0.721 local terms energy: -119.309320 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -381.225694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.225694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.225694 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.054 local terms energy: -119.272801 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -380.649616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.649616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.649616 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.003 local terms energy: -120.915692 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -337.352407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.352407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.352407 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.795 local terms energy: -100.516465 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -285.798496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.798496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.798496 (E_RNA) where: Base-Base interactions energy: -174.725 where: short stacking energy: -94.019 Base-Backbone interact. energy: 1.272 local terms energy: -112.345654 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -25.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -140.219744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.219744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.219744 (E_RNA) where: Base-Base interactions energy: -50.595 where: short stacking energy: -49.741 Base-Backbone interact. energy: 0.351 local terms energy: -89.975378 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -173.212691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.212691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.212691 (E_RNA) where: Base-Base interactions energy: -99.268 where: short stacking energy: -66.796 Base-Backbone interact. energy: -0.020 local terms energy: -73.925119 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -126.880656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.880656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.880656 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -40.483 Base-Backbone interact. energy: -0.341 local terms energy: -74.194723 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -127.216968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.216968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.216968 (E_RNA) where: Base-Base interactions energy: -50.772 where: short stacking energy: -23.923 Base-Backbone interact. energy: -0.085 local terms energy: -76.359741 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -12.225 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -103.872000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.872000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872000 (E_RNA) where: Base-Base interactions energy: -43.577 where: short stacking energy: -31.225 Base-Backbone interact. energy: -1.483 local terms energy: -58.812685 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -390.391308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.391308 (E_RNA) where: Base-Base interactions energy: -260.065 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.273 local terms energy: -130.052732 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -19.566 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -388.244297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.244297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.244297 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -123.926 Base-Backbone interact. energy: -0.002 local terms energy: -124.031172 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -386.543242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.543242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.543242 (E_RNA) where: Base-Base interactions energy: -264.591 where: short stacking energy: -118.144 Base-Backbone interact. energy: -2.666 local terms energy: -119.285686 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -327.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.995614 (E_RNA) where: Base-Base interactions energy: -215.052 where: short stacking energy: -88.759 Base-Backbone interact. energy: -0.248 local terms energy: -112.695321 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -28.067 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -250.703655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.703655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.703655 (E_RNA) where: Base-Base interactions energy: -160.789 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.163 local terms energy: -89.751433 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -129.665090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.665090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.665090 (E_RNA) where: Base-Base interactions energy: -53.423 where: short stacking energy: -49.135 Base-Backbone interact. energy: 0.792 local terms energy: -77.034010 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -4.228 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -149.562055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.562055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.562055 (E_RNA) where: Base-Base interactions energy: -75.853 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.233 local terms energy: -73.476045 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -119.621964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.621964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.621964 (E_RNA) where: Base-Base interactions energy: -44.640 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.161 local terms energy: -74.821586 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -115.747844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.747844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.747844 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -43.720 Base-Backbone interact. energy: -0.561 local terms energy: -71.967197 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -15.423 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -113.739055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.739055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.739055 (E_RNA) where: Base-Base interactions energy: -35.504 where: short stacking energy: -33.361 Base-Backbone interact. energy: -0.765 local terms energy: -77.469823 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -0.189 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -396.204980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.204980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.204980 (E_RNA) where: Base-Base interactions energy: -268.961 where: short stacking energy: -126.965 Base-Backbone interact. energy: -0.004 local terms energy: -127.239782 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -39.304 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -388.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805326 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -118.742 Base-Backbone interact. energy: 1.517 local terms energy: -121.423281 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -19.113 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -372.441981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.441981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.441981 (E_RNA) where: Base-Base interactions energy: -251.884 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.364 local terms energy: -120.193902 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -333.278734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.278734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.278734 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.016 local terms energy: -112.304394 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -257.136819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.136819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.136819 (E_RNA) where: Base-Base interactions energy: -165.867 where: short stacking energy: -78.871 Base-Backbone interact. energy: -0.374 local terms energy: -90.895388 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -17.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -130.773710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.773710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.773710 (E_RNA) where: Base-Base interactions energy: -47.099 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.338 local terms energy: -83.336882 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -124.148389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.148389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148389 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.967 local terms energy: -69.732440 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -124.570192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.570192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.570192 (E_RNA) where: Base-Base interactions energy: -45.362 where: short stacking energy: -43.441 Base-Backbone interact. energy: -1.494 local terms energy: -77.714146 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -117.925130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925130 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.140 local terms energy: -64.955428 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -5.486 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: 47 Temperature: 1.350000 Total energy: -100.800797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.800797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.800797 (E_RNA) where: Base-Base interactions energy: -34.714 where: short stacking energy: -32.147 Base-Backbone interact. energy: -0.372 local terms energy: -65.715446 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: 0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -390.765099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.765099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.765099 (E_RNA) where: Base-Base interactions energy: -266.080 where: short stacking energy: -108.790 Base-Backbone interact. energy: -0.101 local terms energy: -124.583909 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.751 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: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -390.179223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179223 (E_RNA) where: Base-Base interactions energy: -259.753 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.058 local terms energy: -130.367742 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -376.774120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774120 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.004 local terms energy: -118.668631 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -334.888530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.888530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.888530 (E_RNA) where: Base-Base interactions energy: -228.217 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.016 local terms energy: -106.655563 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -281.698444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.698444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.698444 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.495 local terms energy: -97.063630 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -149.208038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.208038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.208038 (E_RNA) where: Base-Base interactions energy: -57.015 where: short stacking energy: -44.822 Base-Backbone interact. energy: -0.556 local terms energy: -91.637706 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -142.927273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927273 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -42.697 Base-Backbone interact. energy: 0.745 local terms energy: -78.749302 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -119.438478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.438478 (E_RNA) where: Base-Base interactions energy: -38.636 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.141 local terms energy: -80.662023 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.125 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -105.722373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.722373 (E_RNA) where: Base-Base interactions energy: -43.193 where: short stacking energy: -36.079 Base-Backbone interact. energy: 1.831 local terms energy: -64.360579 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -139.216331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.216331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.216331 (E_RNA) where: Base-Base interactions energy: -70.663 where: short stacking energy: -41.917 Base-Backbone interact. energy: 0.458 local terms energy: -69.010846 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -388.441883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.441883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.441883 (E_RNA) where: Base-Base interactions energy: -263.746 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.299 local terms energy: -124.396751 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -377.196113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.196113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.196113 (E_RNA) where: Base-Base interactions energy: -257.669 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.149 local terms energy: -119.378396 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -374.855616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.855616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855616 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.117 local terms energy: -120.684929 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -32.527 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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -326.224464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.224464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.224464 (E_RNA) where: Base-Base interactions energy: -218.987 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.911 local terms energy: -106.326468 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -304.070352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.070352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.070352 (E_RNA) where: Base-Base interactions energy: -196.164 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.442 local terms energy: -107.464227 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -174.200307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.200307 (E_RNA) where: Base-Base interactions energy: -98.803 where: short stacking energy: -52.896 Base-Backbone interact. energy: 1.058 local terms energy: -76.455019 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -9.677 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: 49 Temperature: 1.200000 Total energy: -132.955875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.955875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.955875 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.200 local terms energy: -79.043920 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -4.222 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: 49 Temperature: 1.250000 Total energy: -125.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.982950 (E_RNA) where: Base-Base interactions energy: -49.911 where: short stacking energy: -35.060 Base-Backbone interact. energy: -0.675 local terms energy: -75.396088 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -2.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -115.046542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.046542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.046542 (E_RNA) where: Base-Base interactions energy: -54.408 where: short stacking energy: -27.881 Base-Backbone interact. energy: -0.497 local terms energy: -60.141907 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: 2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -108.177052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.177052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.177052 (E_RNA) where: Base-Base interactions energy: -37.230 where: short stacking energy: -28.954 Base-Backbone interact. energy: 1.289 local terms energy: -72.236665 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -400.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.804386 (E_RNA) where: Base-Base interactions energy: -273.260 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.281 local terms energy: -127.263266 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -383.977297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.977297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.977297 (E_RNA) where: Base-Base interactions energy: -268.513 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.183 local terms energy: -115.281245 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -380.987878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.987878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.987878 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -118.098 Base-Backbone interact. energy: -0.414 local terms energy: -123.622376 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -16.518 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: 50 Temperature: 1.050000 Total energy: -315.661433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.661433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.661433 (E_RNA) where: Base-Base interactions energy: -204.698 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.246 local terms energy: -110.717251 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -280.112262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.112262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.112262 (E_RNA) where: Base-Base interactions energy: -179.135 where: short stacking energy: -89.423 Base-Backbone interact. energy: -0.407 local terms energy: -100.571076 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.311 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: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -201.149855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.149855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.149855 (E_RNA) where: Base-Base interactions energy: -107.663 where: short stacking energy: -55.814 Base-Backbone interact. energy: -1.206 local terms energy: -92.280288 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -129.280520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.280520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.280520 (E_RNA) where: Base-Base interactions energy: -59.985 where: short stacking energy: -54.257 Base-Backbone interact. energy: -0.372 local terms energy: -68.923416 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -117.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894196 (E_RNA) where: Base-Base interactions energy: -49.305 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.512 local terms energy: -68.077940 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -8.018 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: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -109.674127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.674127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.674127 (E_RNA) where: Base-Base interactions energy: -31.781 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.273 local terms energy: -77.620238 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -105.973004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.973004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.973004 (E_RNA) where: Base-Base interactions energy: -36.791 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.136 local terms energy: -69.045904 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -4.729 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -404.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.127750 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -124.847 Base-Backbone interact. energy: -0.044 local terms energy: -132.957074 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -396.796700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.796700 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.002 local terms energy: -121.154162 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -373.246964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.246964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.246964 (E_RNA) where: Base-Base interactions energy: -251.761 where: short stacking energy: -108.322 Base-Backbone interact. energy: -0.243 local terms energy: -121.242503 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -322.874011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.874011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.874011 (E_RNA) where: Base-Base interactions energy: -214.096 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.033 local terms energy: -108.745528 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -18.883 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -287.739901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.739901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.739901 (E_RNA) where: Base-Base interactions energy: -181.276 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.165 local terms energy: -106.298430 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -22.565 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -217.232681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232681 (E_RNA) where: Base-Base interactions energy: -121.212 where: short stacking energy: -64.114 Base-Backbone interact. energy: 0.120 local terms energy: -96.141185 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -132.567507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.567507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.567507 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -43.845 Base-Backbone interact. energy: -0.215 local terms energy: -77.747047 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -126.335923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.335923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.335923 (E_RNA) where: Base-Base interactions energy: -50.770 where: short stacking energy: -39.774 Base-Backbone interact. energy: 1.072 local terms energy: -76.637843 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -119.257442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.257442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.257442 (E_RNA) where: Base-Base interactions energy: -43.453 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.065 local terms energy: -75.739793 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -5.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -116.540640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.540640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.540640 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.086 local terms energy: -74.077352 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -389.614864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.614864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.614864 (E_RNA) where: Base-Base interactions energy: -266.233 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.290 local terms energy: -123.091453 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -19.192 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -387.477009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.477009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.477009 (E_RNA) where: Base-Base interactions energy: -260.729 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.063 local terms energy: -126.685001 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -39.523 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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -348.821598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.821598 (E_RNA) where: Base-Base interactions energy: -237.495 where: short stacking energy: -101.968 Base-Backbone interact. energy: 1.000 local terms energy: -112.326067 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -358.661139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.661139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.661139 (E_RNA) where: Base-Base interactions energy: -243.860 where: short stacking energy: -112.208 Base-Backbone interact. energy: -0.051 local terms energy: -114.749606 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.665 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -266.741182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.741182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.741182 (E_RNA) where: Base-Base interactions energy: -163.295 where: short stacking energy: -91.082 Base-Backbone interact. energy: -1.746 local terms energy: -101.700262 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -23.849 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -230.275486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.275486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.275486 (E_RNA) where: Base-Base interactions energy: -132.489 where: short stacking energy: -68.169 Base-Backbone interact. energy: -0.550 local terms energy: -97.235722 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -129.006412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.006412 (E_RNA) where: Base-Base interactions energy: -58.103 where: short stacking energy: -48.374 Base-Backbone interact. energy: -0.632 local terms energy: -70.272137 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -123.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.469774 (E_RNA) where: Base-Base interactions energy: -41.350 where: short stacking energy: -37.885 Base-Backbone interact. energy: -0.774 local terms energy: -81.345920 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -124.937845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.937845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.937845 (E_RNA) where: Base-Base interactions energy: -57.825 where: short stacking energy: -40.262 Base-Backbone interact. energy: -2.194 local terms energy: -64.918750 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -138.007379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.007379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.007379 (E_RNA) where: Base-Base interactions energy: -66.688 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.983 local terms energy: -70.335569 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -7.966 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -388.761934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.761934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761934 (E_RNA) where: Base-Base interactions energy: -268.894 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.926 local terms energy: -118.942303 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.838 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: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -386.727271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.727271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727271 (E_RNA) where: Base-Base interactions energy: -255.189 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.109 local terms energy: -131.428518 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -356.492491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.492491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.492491 (E_RNA) where: Base-Base interactions energy: -239.690 where: short stacking energy: -104.345 Base-Backbone interact. energy: -0.046 local terms energy: -116.756889 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -18.193 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: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -371.543495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543495 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.339 local terms energy: -126.835454 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -259.664905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.664905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.664905 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -88.672 Base-Backbone interact. energy: 0.950 local terms energy: -90.003880 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -240.715769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.715769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.715769 (E_RNA) where: Base-Base interactions energy: -141.716 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.786 local terms energy: -98.213503 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -137.868875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.868875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.868875 (E_RNA) where: Base-Base interactions energy: -48.657 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.551 local terms energy: -88.661475 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -118.021060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.021060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.021060 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.186 local terms energy: -73.728735 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -112.186872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.186872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.186872 (E_RNA) where: Base-Base interactions energy: -38.123 where: short stacking energy: -31.365 Base-Backbone interact. energy: 0.496 local terms energy: -74.559837 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -107.158702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.158702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.158702 (E_RNA) where: Base-Base interactions energy: -29.835 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.379 local terms energy: -76.944822 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -383.294906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.294906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.294906 (E_RNA) where: Base-Base interactions energy: -257.083 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.037 local terms energy: -126.174500 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -22.165 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: 54 Temperature: 0.950000 Total energy: -381.384024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.384024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.384024 (E_RNA) where: Base-Base interactions energy: -257.783 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.007 local terms energy: -123.594346 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.051 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: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -385.288814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.288814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.288814 (E_RNA) where: Base-Base interactions energy: -263.399 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.435 local terms energy: -121.454144 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -342.256822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.256822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.256822 (E_RNA) where: Base-Base interactions energy: -230.338 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.132 local terms energy: -111.786614 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -261.045994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.045994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.045994 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.411 local terms energy: -92.280016 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -15.381 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: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -250.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.544341 (E_RNA) where: Base-Base interactions energy: -162.017 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.299 local terms energy: -88.228207 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -21.166 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: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -131.388492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.388492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.388492 (E_RNA) where: Base-Base interactions energy: -74.646 where: short stacking energy: -44.833 Base-Backbone interact. energy: -0.125 local terms energy: -56.618337 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -117.479179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.479179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.479179 (E_RNA) where: Base-Base interactions energy: -55.941 where: short stacking energy: -39.060 Base-Backbone interact. energy: -0.745 local terms energy: -60.792963 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -108.308318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.308318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.308318 (E_RNA) where: Base-Base interactions energy: -33.205 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.734 local terms energy: -74.369419 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.969 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -111.430030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.430030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.430030 (E_RNA) where: Base-Base interactions energy: -42.907 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.069 local terms energy: -68.453879 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: 1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -394.187474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.187474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.187474 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.003 local terms energy: -127.889388 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -390.812556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.812556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.812556 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.277 local terms energy: -125.075796 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -372.922506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.922506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.922506 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.002 local terms energy: -125.834323 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -332.340652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.340652 (E_RNA) where: Base-Base interactions energy: -228.702 where: short stacking energy: -95.039 Base-Backbone interact. energy: -0.576 local terms energy: -103.062451 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -288.970270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.970270 (E_RNA) where: Base-Base interactions energy: -187.998 where: short stacking energy: -92.396 Base-Backbone interact. energy: 0.047 local terms energy: -101.019495 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -250.095927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.095927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.095927 (E_RNA) where: Base-Base interactions energy: -171.595 where: short stacking energy: -79.894 Base-Backbone interact. energy: -0.186 local terms energy: -78.314538 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -11.535 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -165.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.839845 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.290 local terms energy: -78.334130 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -121.669486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.669486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.669486 (E_RNA) where: Base-Base interactions energy: -52.938 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.261 local terms energy: -68.470380 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -115.001573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.001573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.001573 (E_RNA) where: Base-Base interactions energy: -47.519 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.224 local terms energy: -67.258370 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -7.456 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -104.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840359 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.591 local terms energy: -70.904408 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: 1.197 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: 56 Temperature: 0.900000 Total energy: -384.068136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068136 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -125.595 Base-Backbone interact. energy: -0.747 local terms energy: -122.145431 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -384.888651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.888651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.888651 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.230 local terms energy: -121.579202 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.492 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: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -332.953321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.953321 (E_RNA) where: Base-Base interactions energy: -222.690 where: short stacking energy: -102.674 Base-Backbone interact. energy: -0.042 local terms energy: -110.220638 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -361.285418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.285418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.285418 (E_RNA) where: Base-Base interactions energy: -241.617 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.679 local terms energy: -118.989000 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.681 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -275.463609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.463609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.463609 (E_RNA) where: Base-Base interactions energy: -177.232 where: short stacking energy: -82.628 Base-Backbone interact. energy: 0.347 local terms energy: -98.578466 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -279.665001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.665001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.665001 (E_RNA) where: Base-Base interactions energy: -173.628 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.159 local terms energy: -105.878709 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -183.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.569119 (E_RNA) where: Base-Base interactions energy: -102.189 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.130 local terms energy: -81.250170 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -8.950 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -20.293 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -110.131817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.131817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.131817 (E_RNA) where: Base-Base interactions energy: -34.116 where: short stacking energy: -27.892 Base-Backbone interact. energy: -0.202 local terms energy: -75.813901 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -7.584 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -112.419934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.419934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.419934 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -47.003 Base-Backbone interact. energy: -0.900 local terms energy: -61.038901 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -107.738118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738118 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.121 local terms energy: -64.630233 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -393.550087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.550087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.550087 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -120.761 Base-Backbone interact. energy: -0.268 local terms energy: -117.929228 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -387.788200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.788200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.788200 (E_RNA) where: Base-Base interactions energy: -262.829 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.787 local terms energy: -124.172512 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -321.879820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.879820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879820 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -92.934 Base-Backbone interact. energy: -0.304 local terms energy: -101.933162 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -22.301 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: 57 Temperature: 1.050000 Total energy: -371.515818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.515818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.515818 (E_RNA) where: Base-Base interactions energy: -261.958 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.715 local terms energy: -108.843272 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.752 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -272.597455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.597455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.597455 (E_RNA) where: Base-Base interactions energy: -176.738 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.320 local terms energy: -95.538531 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -248.574480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.574480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.574480 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -65.675 Base-Backbone interact. energy: 0.043 local terms energy: -92.402552 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -19.804 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -185.553779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.553779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.553779 (E_RNA) where: Base-Base interactions energy: -92.979 where: short stacking energy: -44.075 Base-Backbone interact. energy: -0.352 local terms energy: -92.222682 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -117.936238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.936238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.936238 (E_RNA) where: Base-Base interactions energy: -40.244 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.114 local terms energy: -77.578481 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -124.420052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.420052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.420052 (E_RNA) where: Base-Base interactions energy: -51.080 where: short stacking energy: -44.172 Base-Backbone interact. energy: 0.625 local terms energy: -73.965765 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -6.258 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -116.537916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.537916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.537916 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -32.452 Base-Backbone interact. energy: -0.981 local terms energy: -80.925052 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -15.864 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -387.969487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.969487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.969487 (E_RNA) where: Base-Base interactions energy: -257.532 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.018 local terms energy: -130.419081 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -392.616403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.616403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.616403 (E_RNA) where: Base-Base interactions energy: -264.715 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.038 local terms energy: -127.864275 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -374.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.135043 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -117.330 Base-Backbone interact. energy: -0.030 local terms energy: -121.762386 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -322.033977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.033977 (E_RNA) where: Base-Base interactions energy: -214.932 where: short stacking energy: -96.042 Base-Backbone interact. energy: -0.331 local terms energy: -106.770708 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -26.062 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -275.773075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773075 (E_RNA) where: Base-Base interactions energy: -171.399 where: short stacking energy: -86.354 Base-Backbone interact. energy: -1.172 local terms energy: -103.201929 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -22.990 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: 58 Temperature: 1.150000 Total energy: -247.835495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.835495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.835495 (E_RNA) where: Base-Base interactions energy: -147.476 where: short stacking energy: -71.743 Base-Backbone interact. energy: 0.041 local terms energy: -100.400479 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -200.256703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.256703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.256703 (E_RNA) where: Base-Base interactions energy: -110.174 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.158 local terms energy: -89.923995 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -14.419 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -137.191779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.191779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.191779 (E_RNA) where: Base-Base interactions energy: -68.050 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.299 local terms energy: -68.842950 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -113.018539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.018539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.018539 (E_RNA) where: Base-Base interactions energy: -39.351 where: short stacking energy: -39.564 Base-Backbone interact. energy: -0.466 local terms energy: -73.201965 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -103.834091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.834091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.834091 (E_RNA) where: Base-Base interactions energy: -39.186 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.032 local terms energy: -64.616300 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: 6.805 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: 59 Temperature: 0.900000 Total energy: -392.530269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.530269 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.654 local terms energy: -126.195604 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -390.133775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.133775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.133775 (E_RNA) where: Base-Base interactions energy: -275.625 where: short stacking energy: -126.246 Base-Backbone interact. energy: -0.129 local terms energy: -114.380583 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -375.613685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.613685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.613685 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -110.284 Base-Backbone interact. energy: -0.689 local terms energy: -121.442033 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -323.880027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.880027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.880027 (E_RNA) where: Base-Base interactions energy: -219.242 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.474 local terms energy: -104.164335 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -278.107832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.107832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.107832 (E_RNA) where: Base-Base interactions energy: -169.715 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.068 local terms energy: -108.324973 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -271.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912237 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -84.666 Base-Backbone interact. energy: -1.004 local terms energy: -97.457135 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -23.899 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: 59 Temperature: 1.200000 Total energy: -197.709727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.709727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.709727 (E_RNA) where: Base-Base interactions energy: -103.294 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.044 local terms energy: -94.371885 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -12.564 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -123.398967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.398967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.398967 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -42.403 Base-Backbone interact. energy: -0.069 local terms energy: -73.465857 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -12.656 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -116.337020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.337020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.337020 (E_RNA) where: Base-Base interactions energy: -46.210 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.611 local terms energy: -69.516252 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.977 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -101.975314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.975314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.975314 (E_RNA) where: Base-Base interactions energy: -38.097 where: short stacking energy: -33.348 Base-Backbone interact. energy: -0.561 local terms energy: -63.316664 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -385.733253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.733253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.733253 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.073 local terms energy: -121.944446 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.697 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -388.385257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385257 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.129 local terms energy: -123.124012 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -386.357225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357225 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.306 local terms energy: -115.860004 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -329.915947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.915947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.915947 (E_RNA) where: Base-Base interactions energy: -223.836 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.278 local terms energy: -105.802618 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -21.957 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: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -280.741013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.741013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741013 (E_RNA) where: Base-Base interactions energy: -178.307 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.066 local terms energy: -102.368233 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -256.671919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.671919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.671919 (E_RNA) where: Base-Base interactions energy: -167.517 where: short stacking energy: -75.373 Base-Backbone interact. energy: -0.379 local terms energy: -88.775517 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -216.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.329427 (E_RNA) where: Base-Base interactions energy: -123.159 where: short stacking energy: -65.628 Base-Backbone interact. energy: -0.094 local terms energy: -93.076807 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -13.409 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: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -123.450814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.450814 (E_RNA) where: Base-Base interactions energy: -53.753 where: short stacking energy: -30.602 Base-Backbone interact. energy: 1.536 local terms energy: -71.233991 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -125.126977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.126977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.126977 (E_RNA) where: Base-Base interactions energy: -52.585 where: short stacking energy: -27.944 Base-Backbone interact. energy: -0.618 local terms energy: -71.923051 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -14.532 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: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -109.117501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117501 (E_RNA) where: Base-Base interactions energy: -30.636 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.083 local terms energy: -78.398393 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -389.708751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708751 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.071 local terms energy: -123.313035 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -38.217 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -390.062954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062954 (E_RNA) where: Base-Base interactions energy: -264.564 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.030 local terms energy: -125.469094 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -18.330 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: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -384.256919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256919 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.143 local terms energy: -115.329931 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -274.873841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.873841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.873841 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.241 local terms energy: -98.666491 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -311.153790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.153790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.153790 (E_RNA) where: Base-Base interactions energy: -211.766 where: short stacking energy: -73.510 Base-Backbone interact. energy: 1.193 local terms energy: -100.580329 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -13.142 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -210.108970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.108970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.108970 (E_RNA) where: Base-Base interactions energy: -122.908 where: short stacking energy: -66.279 Base-Backbone interact. energy: 0.040 local terms energy: -87.241563 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -256.886350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.886350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.886350 (E_RNA) where: Base-Base interactions energy: -166.744 where: short stacking energy: -80.086 Base-Backbone interact. energy: -0.232 local terms energy: -89.910002 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -120.111972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.111972 (E_RNA) where: Base-Base interactions energy: -46.432 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.151 local terms energy: -73.529232 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -102.866513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.866513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.866513 (E_RNA) where: Base-Base interactions energy: -38.187 where: short stacking energy: -34.825 Base-Backbone interact. energy: 0.428 local terms energy: -65.107714 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -112.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.840837 (E_RNA) where: Base-Base interactions energy: -40.060 where: short stacking energy: -24.565 Base-Backbone interact. energy: -0.830 local terms energy: -71.951185 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -392.855612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.855612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.855612 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.010 local terms energy: -127.505588 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -381.182224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.182224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.182224 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -117.830 Base-Backbone interact. energy: -0.613 local terms energy: -121.670319 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -35.630 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: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -380.370007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.370007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.370007 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.880 local terms energy: -118.898394 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -32.031 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -282.523310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.523310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.523310 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -85.730 Base-Backbone interact. energy: -0.215 local terms energy: -97.508072 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -21.010 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -302.884762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.884762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.884762 (E_RNA) where: Base-Base interactions energy: -190.639 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.012 local terms energy: -112.233765 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -27.895 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: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -216.500277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.500277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.500277 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -67.499 Base-Backbone interact. energy: -0.253 local terms energy: -90.636221 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -226.823135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.823135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823135 (E_RNA) where: Base-Base interactions energy: -132.999 where: short stacking energy: -65.530 Base-Backbone interact. energy: -0.414 local terms energy: -93.410230 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -17.331 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -139.935829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.935829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.935829 (E_RNA) where: Base-Base interactions energy: -56.656 where: short stacking energy: -56.452 Base-Backbone interact. energy: -0.656 local terms energy: -82.623594 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -10.026 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -112.634750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.634750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.634750 (E_RNA) where: Base-Base interactions energy: -40.213 where: short stacking energy: -37.600 Base-Backbone interact. energy: -0.212 local terms energy: -72.209155 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -106.639899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639899 (E_RNA) where: Base-Base interactions energy: -37.253 where: short stacking energy: -31.546 Base-Backbone interact. energy: 1.282 local terms energy: -70.668852 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -389.255038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.255038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.255038 (E_RNA) where: Base-Base interactions energy: -272.483 where: short stacking energy: -118.858 Base-Backbone interact. energy: -0.002 local terms energy: -116.769794 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -377.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782871 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.946 local terms energy: -114.771659 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -366.595129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.595129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.595129 (E_RNA) where: Base-Base interactions energy: -246.024 where: short stacking energy: -103.651 Base-Backbone interact. energy: -0.503 local terms energy: -120.068704 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.026 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -314.691859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.691859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.691859 (E_RNA) where: Base-Base interactions energy: -209.407 where: short stacking energy: -85.266 Base-Backbone interact. energy: -1.052 local terms energy: -104.232868 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -286.011463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.011463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.011463 (E_RNA) where: Base-Base interactions energy: -180.728 where: short stacking energy: -86.465 Base-Backbone interact. energy: -0.339 local terms energy: -104.943965 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -25.900 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: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -240.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.400956 (E_RNA) where: Base-Base interactions energy: -142.539 where: short stacking energy: -75.494 Base-Backbone interact. energy: -0.108 local terms energy: -97.753900 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -204.217967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.217967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.217967 (E_RNA) where: Base-Base interactions energy: -110.657 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.100 local terms energy: -93.460642 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -118.519888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.519888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.519888 (E_RNA) where: Base-Base interactions energy: -42.385 where: short stacking energy: -35.176 Base-Backbone interact. energy: -0.262 local terms energy: -75.872524 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -0.421 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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -121.962296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.962296 (E_RNA) where: Base-Base interactions energy: -46.827 where: short stacking energy: -46.827 Base-Backbone interact. energy: -0.322 local terms energy: -74.813374 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -131.435324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.435324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435324 (E_RNA) where: Base-Base interactions energy: -59.320 where: short stacking energy: -45.993 Base-Backbone interact. energy: 0.537 local terms energy: -72.652147 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -387.427661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.427661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.427661 (E_RNA) where: Base-Base interactions energy: -265.757 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.201 local terms energy: -121.469791 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -381.946453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.946453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.946453 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.748 local terms energy: -120.585643 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -35.319 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -398.925659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.925659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.925659 (E_RNA) where: Base-Base interactions energy: -269.467 where: short stacking energy: -121.775 Base-Backbone interact. energy: -0.157 local terms energy: -129.302022 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -329.643100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.643100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.643100 (E_RNA) where: Base-Base interactions energy: -228.474 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.290 local terms energy: -100.879016 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -28.093 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -303.858636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.858636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.858636 (E_RNA) where: Base-Base interactions energy: -197.204 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.302 local terms energy: -106.352071 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -251.812004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.812004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.812004 (E_RNA) where: Base-Base interactions energy: -163.858 where: short stacking energy: -77.296 Base-Backbone interact. energy: 2.002 local terms energy: -89.956293 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -210.840799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.840799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.840799 (E_RNA) where: Base-Base interactions energy: -116.969 where: short stacking energy: -68.658 Base-Backbone interact. energy: -1.330 local terms energy: -92.541015 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -123.500602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.500602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.500602 (E_RNA) where: Base-Base interactions energy: -45.442 where: short stacking energy: -43.728 Base-Backbone interact. energy: 0.486 local terms energy: -78.545289 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -115.240106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.240106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.240106 (E_RNA) where: Base-Base interactions energy: -33.654 where: short stacking energy: -32.666 Base-Backbone interact. energy: -0.206 local terms energy: -81.379705 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -12.918 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -113.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.952326 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -37.549 Base-Backbone interact. energy: -0.160 local terms energy: -75.289022 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -9.371 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -391.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.767172 (E_RNA) where: Base-Base interactions energy: -260.799 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.919 local terms energy: -130.049398 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -379.750040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.750040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.750040 (E_RNA) where: Base-Base interactions energy: -259.279 where: short stacking energy: -116.893 Base-Backbone interact. energy: -0.001 local terms energy: -120.470802 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.677 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -371.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944414 (E_RNA) where: Base-Base interactions energy: -258.568 where: short stacking energy: -111.540 Base-Backbone interact. energy: 1.491 local terms energy: -114.867417 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -346.876447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.876447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.876447 (E_RNA) where: Base-Base interactions energy: -230.932 where: short stacking energy: -97.267 Base-Backbone interact. energy: -0.242 local terms energy: -115.702029 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -27.779 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -278.569286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.569286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.569286 (E_RNA) where: Base-Base interactions energy: -181.447 where: short stacking energy: -80.781 Base-Backbone interact. energy: -0.318 local terms energy: -96.804442 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -218.687320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.687320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.687320 (E_RNA) where: Base-Base interactions energy: -138.495 where: short stacking energy: -63.080 Base-Backbone interact. energy: -0.240 local terms energy: -79.951782 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -16.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -237.262274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.262274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.262274 (E_RNA) where: Base-Base interactions energy: -152.540 where: short stacking energy: -77.924 Base-Backbone interact. energy: -0.051 local terms energy: -84.671313 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -112.444704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.444704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.444704 (E_RNA) where: Base-Base interactions energy: -36.112 where: short stacking energy: -33.846 Base-Backbone interact. energy: 0.726 local terms energy: -77.059059 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -126.143842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.143842 (E_RNA) where: Base-Base interactions energy: -49.403 where: short stacking energy: -41.506 Base-Backbone interact. energy: -0.038 local terms energy: -76.702581 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -7.806 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -104.995375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.995375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.995375 (E_RNA) where: Base-Base interactions energy: -29.822 where: short stacking energy: -23.877 Base-Backbone interact. energy: -1.148 local terms energy: -74.025305 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: 4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.808578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.808578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808578 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.996 local terms energy: -128.079438 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -385.247771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.247771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.247771 (E_RNA) where: Base-Base interactions energy: -263.533 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.028 local terms energy: -121.686596 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -368.755110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.755110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.755110 (E_RNA) where: Base-Base interactions energy: -255.362 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.397 local terms energy: -112.996032 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -341.730854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.730854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.730854 (E_RNA) where: Base-Base interactions energy: -234.065 where: short stacking energy: -94.302 Base-Backbone interact. energy: -1.603 local terms energy: -106.061939 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -309.638770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.638770 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.846 local terms energy: -111.575641 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -21.188 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -196.199209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.199209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.199209 (E_RNA) where: Base-Base interactions energy: -106.607 where: short stacking energy: -57.322 Base-Backbone interact. energy: -0.298 local terms energy: -89.294333 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -200.668433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.668433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.668433 (E_RNA) where: Base-Base interactions energy: -117.473 where: short stacking energy: -67.200 Base-Backbone interact. energy: -0.427 local terms energy: -82.768524 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -123.411069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.411069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.411069 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -41.628 Base-Backbone interact. energy: -0.277 local terms energy: -71.297147 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -112.087488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.087488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.087488 (E_RNA) where: Base-Base interactions energy: -50.407 where: short stacking energy: -50.407 Base-Backbone interact. energy: -0.118 local terms energy: -61.561725 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -108.159569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.159569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.159569 (E_RNA) where: Base-Base interactions energy: -34.369 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.136 local terms energy: -73.654052 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: 0.538 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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -386.664141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.664141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.664141 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.158 local terms energy: -124.523113 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -390.252686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.252686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.252686 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.269 local terms energy: -123.977720 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -372.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.352981 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -117.789 Base-Backbone interact. energy: -0.002 local terms energy: -108.584531 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -347.359662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.359662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.359662 (E_RNA) where: Base-Base interactions energy: -227.442 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.801 local terms energy: -119.116225 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -303.205793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.205793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.205793 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -87.077 Base-Backbone interact. energy: -0.008 local terms energy: -106.156530 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -18.575 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -184.353019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.353019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.353019 (E_RNA) where: Base-Base interactions energy: -93.740 where: short stacking energy: -49.735 Base-Backbone interact. energy: -0.466 local terms energy: -90.146701 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -191.314463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.314463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.314463 (E_RNA) where: Base-Base interactions energy: -108.287 where: short stacking energy: -69.618 Base-Backbone interact. energy: -0.226 local terms energy: -82.801529 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -118.417206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.417206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.417206 (E_RNA) where: Base-Base interactions energy: -54.981 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.591 local terms energy: -62.844931 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: 1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -119.908554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.908554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.908554 (E_RNA) where: Base-Base interactions energy: -37.653 where: short stacking energy: -37.653 Base-Backbone interact. energy: -0.065 local terms energy: -82.191362 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -106.606689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.606689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.606689 (E_RNA) where: Base-Base interactions energy: -39.517 where: short stacking energy: -31.596 Base-Backbone interact. energy: -0.805 local terms energy: -66.284558 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -398.320679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.320679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.320679 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -123.773 Base-Backbone interact. energy: 0.063 local terms energy: -128.863880 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -386.995155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.995155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.995155 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.002 local terms energy: -120.379880 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -390.113420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113420 (E_RNA) where: Base-Base interactions energy: -263.171 where: short stacking energy: -113.952 Base-Backbone interact. energy: 0.088 local terms energy: -127.030268 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -314.739523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.739523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.739523 (E_RNA) where: Base-Base interactions energy: -203.082 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.621 local terms energy: -111.036575 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -27.753 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -311.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.458482 (E_RNA) where: Base-Base interactions energy: -204.447 where: short stacking energy: -96.341 Base-Backbone interact. energy: -0.008 local terms energy: -107.002936 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -223.855476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.855476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.855476 (E_RNA) where: Base-Base interactions energy: -118.939 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.365 local terms energy: -104.551001 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -142.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.104408 (E_RNA) where: Base-Base interactions energy: -69.334 where: short stacking energy: -50.909 Base-Backbone interact. energy: 0.619 local terms energy: -73.389362 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -202.377065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.377065 (E_RNA) where: Base-Base interactions energy: -114.069 where: short stacking energy: -73.362 Base-Backbone interact. energy: 1.000 local terms energy: -89.307758 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -18.842 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: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -118.726611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.726611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.726611 (E_RNA) where: Base-Base interactions energy: -37.941 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.430 local terms energy: -80.354911 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -10.340 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -102.598632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.598632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.598632 (E_RNA) where: Base-Base interactions energy: -29.364 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.903 local terms energy: -72.331603 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -398.050226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.050226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.050226 (E_RNA) where: Base-Base interactions energy: -272.287 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.233 local terms energy: -125.529306 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -21.041 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: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -381.045331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.045331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.045331 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.013 local terms energy: -119.964683 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -372.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.139337 (E_RNA) where: Base-Base interactions energy: -249.860 where: short stacking energy: -113.675 Base-Backbone interact. energy: 0.006 local terms energy: -122.284684 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -294.157058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.157058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.157058 (E_RNA) where: Base-Base interactions energy: -180.152 where: short stacking energy: -96.082 Base-Backbone interact. energy: 0.318 local terms energy: -114.322872 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -312.431260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.431260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.431260 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.084 local terms energy: -109.710943 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -10.173 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: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -225.518586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.518586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.518586 (E_RNA) where: Base-Base interactions energy: -123.162 where: short stacking energy: -69.565 Base-Backbone interact. energy: -0.053 local terms energy: -102.302942 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -18.242 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: 69 Temperature: 1.200000 Total energy: -149.885784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.885784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.885784 (E_RNA) where: Base-Base interactions energy: -64.055 where: short stacking energy: -50.162 Base-Backbone interact. energy: 1.626 local terms energy: -87.456532 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -11.818 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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -144.693346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.693346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.693346 (E_RNA) where: Base-Base interactions energy: -78.441 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.231 local terms energy: -66.021206 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: 3.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -126.510278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510278 (E_RNA) where: Base-Base interactions energy: -64.416 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.648 local terms energy: -61.446335 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -7.784 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: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -131.136472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.136472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.136472 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -44.951 Base-Backbone interact. energy: -0.313 local terms energy: -56.014303 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -392.030228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.030228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.030228 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.796 local terms energy: -122.617766 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -389.527083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527083 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -117.053 Base-Backbone interact. energy: -1.030 local terms energy: -127.473125 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -379.280557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.280557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.280557 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.000 local terms energy: -130.012399 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -304.488832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.488832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.488832 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -94.781 Base-Backbone interact. energy: 0.589 local terms energy: -114.466444 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -303.506482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.506482 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -85.858 Base-Backbone interact. energy: -0.755 local terms energy: -99.777831 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -12.612 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -220.693831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.693831 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -72.367 Base-Backbone interact. energy: -0.034 local terms energy: -90.917758 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -17.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -178.183349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.183349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.183349 (E_RNA) where: Base-Base interactions energy: -96.063 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.901 local terms energy: -81.219398 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.200 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: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -123.974343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.974343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.974343 (E_RNA) where: Base-Base interactions energy: -46.124 where: short stacking energy: -37.889 Base-Backbone interact. energy: -1.958 local terms energy: -75.892626 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -126.150629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.150629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.150629 (E_RNA) where: Base-Base interactions energy: -53.185 where: short stacking energy: -36.816 Base-Backbone interact. energy: 0.550 local terms energy: -73.515322 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -105.987466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987466 (E_RNA) where: Base-Base interactions energy: -42.834 where: short stacking energy: -42.834 Base-Backbone interact. energy: -0.265 local terms energy: -62.888420 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -386.587784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587784 (E_RNA) where: Base-Base interactions energy: -260.147 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.029 local terms energy: -126.411157 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -388.728013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.728013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.728013 (E_RNA) where: Base-Base interactions energy: -260.463 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.299 local terms energy: -127.966003 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -376.189202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.189202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189202 (E_RNA) where: Base-Base interactions energy: -254.061 where: short stacking energy: -115.586 Base-Backbone interact. energy: -0.029 local terms energy: -122.100066 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -32.996 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -314.400179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.400179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.400179 (E_RNA) where: Base-Base interactions energy: -209.156 where: short stacking energy: -93.750 Base-Backbone interact. energy: -0.451 local terms energy: -104.793169 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -270.608200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.608200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.608200 (E_RNA) where: Base-Base interactions energy: -164.876 where: short stacking energy: -80.252 Base-Backbone interact. energy: -0.554 local terms energy: -105.178777 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -17.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -209.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.152695 (E_RNA) where: Base-Base interactions energy: -114.448 where: short stacking energy: -61.228 Base-Backbone interact. energy: 0.307 local terms energy: -95.011868 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -168.083989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.083989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.083989 (E_RNA) where: Base-Base interactions energy: -88.437 where: short stacking energy: -48.917 Base-Backbone interact. energy: 0.770 local terms energy: -80.416708 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -145.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.368505 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -44.202 Base-Backbone interact. energy: -0.558 local terms energy: -66.596469 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -114.438365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.438365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.438365 (E_RNA) where: Base-Base interactions energy: -53.266 where: short stacking energy: -41.371 Base-Backbone interact. energy: 1.854 local terms energy: -63.025506 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -106.848401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.848401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.848401 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.284 local terms energy: -68.289693 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -394.956242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956242 (E_RNA) where: Base-Base interactions energy: -266.688 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.013 local terms energy: -128.255548 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -392.301551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301551 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.001 local terms energy: -126.194179 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -378.780045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.780045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780045 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -118.343 Base-Backbone interact. energy: -0.001 local terms energy: -122.212590 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -331.354025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.354025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.354025 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.197 local terms energy: -97.746921 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -22.822 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: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -277.937276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.937276 (E_RNA) where: Base-Base interactions energy: -174.649 where: short stacking energy: -79.097 Base-Backbone interact. energy: 2.201 local terms energy: -105.489014 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -24.848 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -203.161818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.161818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.161818 (E_RNA) where: Base-Base interactions energy: -111.377 where: short stacking energy: -53.661 Base-Backbone interact. energy: -0.701 local terms energy: -91.083579 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -133.036221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.036221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.036221 (E_RNA) where: Base-Base interactions energy: -48.413 where: short stacking energy: -48.413 Base-Backbone interact. energy: 0.678 local terms energy: -85.301812 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -136.665181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.665181 (E_RNA) where: Base-Base interactions energy: -72.181 where: short stacking energy: -44.452 Base-Backbone interact. energy: -3.051 local terms energy: -61.433678 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -110.394739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.394739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.394739 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -40.165 Base-Backbone interact. energy: 0.293 local terms energy: -70.521927 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.615250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615250 (E_RNA) where: Base-Base interactions energy: -34.098 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.220 local terms energy: -70.296909 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -396.739562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.739562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.739562 (E_RNA) where: Base-Base interactions energy: -265.118 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.930 local terms energy: -130.691381 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -400.764062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.764062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.764062 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.014 local terms energy: -133.207478 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -367.272125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272125 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -100.251 Base-Backbone interact. energy: -0.003 local terms energy: -108.462484 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -313.256671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.256671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.256671 (E_RNA) where: Base-Base interactions energy: -209.376 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.006 local terms energy: -103.874431 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -310.213681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.213681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.213681 (E_RNA) where: Base-Base interactions energy: -210.471 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.780 local terms energy: -98.962017 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -195.372737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.372737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.372737 (E_RNA) where: Base-Base interactions energy: -102.094 where: short stacking energy: -54.419 Base-Backbone interact. energy: -0.689 local terms energy: -92.589966 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -137.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.525382 (E_RNA) where: Base-Base interactions energy: -54.698 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.497 local terms energy: -82.330067 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -111.367583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.367583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.367583 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -37.525 Base-Backbone interact. energy: -0.092 local terms energy: -65.859328 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -116.678521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.678521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.678521 (E_RNA) where: Base-Base interactions energy: -47.584 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.366 local terms energy: -68.727790 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -4.635 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -108.640094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.640094 (E_RNA) where: Base-Base interactions energy: -42.410 where: short stacking energy: -26.590 Base-Backbone interact. energy: -1.886 local terms energy: -64.343348 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: 0.685 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -391.455433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.455433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.455433 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.881 local terms energy: -128.365684 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -378.586794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.586794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.586794 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.001 local terms energy: -122.297084 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -378.670751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.670751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.670751 (E_RNA) where: Base-Base interactions energy: -259.015 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.058 local terms energy: -119.597959 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -305.263680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.263680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.263680 (E_RNA) where: Base-Base interactions energy: -197.076 where: short stacking energy: -86.985 Base-Backbone interact. energy: 0.260 local terms energy: -108.447379 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -320.004798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.004798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.004798 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -89.370 Base-Backbone interact. energy: -0.002 local terms energy: -118.217757 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -222.744057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.744057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.744057 (E_RNA) where: Base-Base interactions energy: -123.798 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.059 local terms energy: -98.887670 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -20.985 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -145.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.441531 (E_RNA) where: Base-Base interactions energy: -68.855 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.510 local terms energy: -76.076506 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -130.076027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.076027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.076027 (E_RNA) where: Base-Base interactions energy: -52.991 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.281 local terms energy: -76.803529 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -11.710 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -147.264171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.264171 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -36.582 Base-Backbone interact. energy: 0.590 local terms energy: -69.648662 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -101.466474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.466474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.466474 (E_RNA) where: Base-Base interactions energy: -41.172 where: short stacking energy: -24.440 Base-Backbone interact. energy: -0.641 local terms energy: -59.653430 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -395.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.987886 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.478 local terms energy: -132.068553 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -381.955398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.955398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.955398 (E_RNA) where: Base-Base interactions energy: -260.149 where: short stacking energy: -118.500 Base-Backbone interact. energy: -0.020 local terms energy: -121.786646 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -376.523724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.523724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.523724 (E_RNA) where: Base-Base interactions energy: -263.234 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.010 local terms energy: -113.279498 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -310.117591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.117591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.117591 (E_RNA) where: Base-Base interactions energy: -205.798 where: short stacking energy: -91.147 Base-Backbone interact. energy: -0.249 local terms energy: -104.070093 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -30.967 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: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -314.763900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.763900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763900 (E_RNA) where: Base-Base interactions energy: -205.734 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.006 local terms energy: -109.024008 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.846 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -133.409438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.409438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.409438 (E_RNA) where: Base-Base interactions energy: -51.948 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.804 local terms energy: -80.657471 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -187.238341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.238341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.238341 (E_RNA) where: Base-Base interactions energy: -102.079 where: short stacking energy: -62.206 Base-Backbone interact. energy: -0.214 local terms energy: -84.945137 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -115.994238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.994238 (E_RNA) where: Base-Base interactions energy: -47.091 where: short stacking energy: -45.916 Base-Backbone interact. energy: -0.314 local terms energy: -68.589091 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -128.870522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.870522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.870522 (E_RNA) where: Base-Base interactions energy: -61.197 where: short stacking energy: -43.643 Base-Backbone interact. energy: 0.804 local terms energy: -68.477048 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -108.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855837 (E_RNA) where: Base-Base interactions energy: -38.943 where: short stacking energy: -38.359 Base-Backbone interact. energy: -0.170 local terms energy: -69.742545 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -392.289095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.289095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.289095 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.128 local terms energy: -124.663329 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.125 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: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -392.337983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337983 (E_RNA) where: Base-Base interactions energy: -269.298 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.290 local terms energy: -122.750892 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -385.919667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919667 (E_RNA) where: Base-Base interactions energy: -259.104 where: short stacking energy: -122.205 Base-Backbone interact. energy: -0.429 local terms energy: -126.386664 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -310.502951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.502951 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -84.998 Base-Backbone interact. energy: -0.196 local terms energy: -95.044234 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -308.289192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.289192 (E_RNA) where: Base-Base interactions energy: -197.417 where: short stacking energy: -92.463 Base-Backbone interact. energy: -0.107 local terms energy: -110.765142 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.368 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -161.003663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.003663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.003663 (E_RNA) where: Base-Base interactions energy: -78.915 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.649 local terms energy: -81.439464 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -124.688850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.688850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.688850 (E_RNA) where: Base-Base interactions energy: -47.381 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.272 local terms energy: -77.035436 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -129.253162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.253162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.253162 (E_RNA) where: Base-Base interactions energy: -52.326 where: short stacking energy: -50.304 Base-Backbone interact. energy: -0.593 local terms energy: -76.334222 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -12.031 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: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -115.995583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.995583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.995583 (E_RNA) where: Base-Base interactions energy: -48.797 where: short stacking energy: -34.520 Base-Backbone interact. energy: -0.510 local terms energy: -66.688633 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -124.693044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.693044 (E_RNA) where: Base-Base interactions energy: -50.090 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.054 local terms energy: -74.549233 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -9.979 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -378.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636836 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.120 local terms energy: -118.000855 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.494 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: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -385.238129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.238129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.238129 (E_RNA) where: Base-Base interactions energy: -262.578 where: short stacking energy: -122.654 Base-Backbone interact. energy: -0.324 local terms energy: -122.335625 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -376.801702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801702 (E_RNA) where: Base-Base interactions energy: -255.332 where: short stacking energy: -116.802 Base-Backbone interact. energy: -0.014 local terms energy: -121.456085 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -302.194374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.194374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.194374 (E_RNA) where: Base-Base interactions energy: -190.958 where: short stacking energy: -100.639 Base-Backbone interact. energy: -0.018 local terms energy: -111.218321 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -313.025094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.025094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.025094 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.276 local terms energy: -102.766728 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -129.849622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.849622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.849622 (E_RNA) where: Base-Base interactions energy: -47.614 where: short stacking energy: -46.562 Base-Backbone interact. energy: 0.581 local terms energy: -82.816550 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.541 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: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -144.854469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.854469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.854469 (E_RNA) where: Base-Base interactions energy: -68.988 where: short stacking energy: -36.585 Base-Backbone interact. energy: -1.334 local terms energy: -74.532401 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -118.381603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.381603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.381603 (E_RNA) where: Base-Base interactions energy: -35.836 where: short stacking energy: -24.165 Base-Backbone interact. energy: -0.597 local terms energy: -81.949409 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -10.964 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: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -126.129018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.129018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.129018 (E_RNA) where: Base-Base interactions energy: -52.663 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.387 local terms energy: -73.078882 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -117.458822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.458822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.458822 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.261 local terms energy: -59.106426 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -381.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270818 (E_RNA) where: Base-Base interactions energy: -252.186 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.002 local terms energy: -129.082348 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.317 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: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -377.184923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.184923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.184923 (E_RNA) where: Base-Base interactions energy: -253.624 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.001 local terms energy: -123.559233 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -36.292 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -373.558326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.558326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.558326 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -108.101 Base-Backbone interact. energy: -0.283 local terms energy: -129.466513 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -17.297 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -286.302463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.302463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.302463 (E_RNA) where: Base-Base interactions energy: -181.018 where: short stacking energy: -97.470 Base-Backbone interact. energy: -0.438 local terms energy: -104.846421 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -300.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.958425 (E_RNA) where: Base-Base interactions energy: -201.338 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.414 local terms energy: -99.206853 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -154.974011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.974011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.974011 (E_RNA) where: Base-Base interactions energy: -73.213 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.100 local terms energy: -81.660879 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -157.698358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.698358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.698358 (E_RNA) where: Base-Base interactions energy: -81.577 where: short stacking energy: -40.478 Base-Backbone interact. energy: -0.931 local terms energy: -75.190339 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -129.616336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.616336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.616336 (E_RNA) where: Base-Base interactions energy: -53.682 where: short stacking energy: -41.062 Base-Backbone interact. energy: -0.276 local terms energy: -75.658450 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -101.684352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.684352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.684352 (E_RNA) where: Base-Base interactions energy: -34.684 where: short stacking energy: -21.459 Base-Backbone interact. energy: -0.309 local terms energy: -66.690862 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: 2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -105.460010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.460010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.460010 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.347 local terms energy: -71.548815 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -7.583 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -396.205123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.205123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.205123 (E_RNA) where: Base-Base interactions energy: -274.018 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.182 local terms energy: -122.005339 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -391.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.691456 (E_RNA) where: Base-Base interactions energy: -274.391 where: short stacking energy: -124.694 Base-Backbone interact. energy: -0.607 local terms energy: -116.693648 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -377.808118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808118 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -114.424 Base-Backbone interact. energy: -1.138 local terms energy: -118.348129 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -280.915915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.915915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.915915 (E_RNA) where: Base-Base interactions energy: -169.011 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.047 local terms energy: -111.858148 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -296.110060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.110060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.110060 (E_RNA) where: Base-Base interactions energy: -186.239 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.975 local terms energy: -108.896140 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -24.331 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -158.318834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.318834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.318834 (E_RNA) where: Base-Base interactions energy: -74.036 where: short stacking energy: -46.102 Base-Backbone interact. energy: -0.077 local terms energy: -84.205784 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -130.716582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.716582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.716582 (E_RNA) where: Base-Base interactions energy: -46.345 where: short stacking energy: -43.988 Base-Backbone interact. energy: 0.277 local terms energy: -84.648464 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -120.883336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.883336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.883336 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -40.377 Base-Backbone interact. energy: 0.224 local terms energy: -66.279231 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -108.975122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.975122 (E_RNA) where: Base-Base interactions energy: -40.609 where: short stacking energy: -20.452 Base-Backbone interact. energy: -0.678 local terms energy: -67.687851 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: 4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -116.074248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.074248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.074248 (E_RNA) where: Base-Base interactions energy: -54.628 where: short stacking energy: -38.024 Base-Backbone interact. energy: 1.384 local terms energy: -62.830600 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -1.908 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: 80 Temperature: 0.900000 Total energy: -400.280770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.280770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280770 (E_RNA) where: Base-Base interactions energy: -267.177 where: short stacking energy: -122.308 Base-Backbone interact. energy: -0.310 local terms energy: -132.793652 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -389.163418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.163418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.163418 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.547 local terms energy: -119.911867 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -366.127043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.127043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.127043 (E_RNA) where: Base-Base interactions energy: -245.621 where: short stacking energy: -107.559 Base-Backbone interact. energy: -0.059 local terms energy: -120.447187 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -289.032687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.032687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.032687 (E_RNA) where: Base-Base interactions energy: -182.907 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.115 local terms energy: -106.010893 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -23.430 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: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -308.484453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.484453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.484453 (E_RNA) where: Base-Base interactions energy: -206.636 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.288 local terms energy: -101.560962 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -173.603143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.603143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.603143 (E_RNA) where: Base-Base interactions energy: -91.288 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.184 local terms energy: -82.131709 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -128.197704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.197704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.197704 (E_RNA) where: Base-Base interactions energy: -58.138 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.374 local terms energy: -69.685711 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -5.374 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: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -122.695319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.695319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.695319 (E_RNA) where: Base-Base interactions energy: -50.471 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.402 local terms energy: -71.822138 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -113.003612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.003612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.003612 (E_RNA) where: Base-Base interactions energy: -41.330 where: short stacking energy: -37.060 Base-Backbone interact. energy: -0.797 local terms energy: -70.877133 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -108.466974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.466974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.466974 (E_RNA) where: Base-Base interactions energy: -42.250 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.071 local terms energy: -66.145564 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -387.650382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.650382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.650382 (E_RNA) where: Base-Base interactions energy: -273.960 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.280 local terms energy: -113.411039 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -14.675 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -395.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322584 (E_RNA) where: Base-Base interactions energy: -264.950 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.222 local terms energy: -130.150100 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -388.653359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.653359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.653359 (E_RNA) where: Base-Base interactions energy: -259.163 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.008 local terms energy: -129.481669 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -336.585990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.585990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.585990 (E_RNA) where: Base-Base interactions energy: -230.737 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.153 local terms energy: -105.696502 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -28.748 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -280.588874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.588874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.588874 (E_RNA) where: Base-Base interactions energy: -187.119 where: short stacking energy: -85.991 Base-Backbone interact. energy: -0.210 local terms energy: -93.259406 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -22.259 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: 81 Temperature: 1.150000 Total energy: -147.960138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.960138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.960138 (E_RNA) where: Base-Base interactions energy: -70.230 where: short stacking energy: -45.138 Base-Backbone interact. energy: -0.133 local terms energy: -77.597349 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -132.690955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.690955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.690955 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.184 local terms energy: -69.168061 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -5.242 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -116.212267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.212267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.212267 (E_RNA) where: Base-Base interactions energy: -41.687 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.501 local terms energy: -74.023937 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -119.054303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.054303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.054303 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -25.859 Base-Backbone interact. energy: -0.330 local terms energy: -70.884532 where: bonds (distance) C4'-P energy: -10.337 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -114.705218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.705218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.705218 (E_RNA) where: Base-Base interactions energy: -42.675 where: short stacking energy: -41.179 Base-Backbone interact. energy: 1.266 local terms energy: -73.295579 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -396.823739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.823739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823739 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.173 local terms energy: -127.914308 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -387.874934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874934 (E_RNA) where: Base-Base interactions energy: -257.255 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.449 local terms energy: -130.170682 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -381.685677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.685677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.685677 (E_RNA) where: Base-Base interactions energy: -262.263 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.104 local terms energy: -119.318361 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -331.299229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.299229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.299229 (E_RNA) where: Base-Base interactions energy: -224.057 where: short stacking energy: -95.685 Base-Backbone interact. energy: -0.360 local terms energy: -106.882025 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -288.792254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.792254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.792254 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -94.938 Base-Backbone interact. energy: -0.021 local terms energy: -96.999001 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -25.009 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -158.678155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.678155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.678155 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -50.931 Base-Backbone interact. energy: 0.275 local terms energy: -91.240785 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -138.853485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.853485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.853485 (E_RNA) where: Base-Base interactions energy: -57.709 where: short stacking energy: -55.483 Base-Backbone interact. energy: -0.243 local terms energy: -80.901924 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -16.940 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: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -120.058735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.058735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.058735 (E_RNA) where: Base-Base interactions energy: -46.600 where: short stacking energy: -43.625 Base-Backbone interact. energy: -1.165 local terms energy: -72.293631 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -115.059111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.059111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.059111 (E_RNA) where: Base-Base interactions energy: -43.303 where: short stacking energy: -25.021 Base-Backbone interact. energy: -1.058 local terms energy: -70.698010 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -111.132615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.132615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.132615 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -33.973 Base-Backbone interact. energy: -0.510 local terms energy: -63.215595 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -9.714 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -391.299627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299627 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.803 local terms energy: -130.261203 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.589299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.589299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.589299 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.031 local terms energy: -123.385407 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -376.931243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.931243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.931243 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.840 local terms energy: -119.926706 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -339.389045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.389045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.389045 (E_RNA) where: Base-Base interactions energy: -228.213 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.446 local terms energy: -110.729951 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -9.374 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -289.124141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.124141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.124141 (E_RNA) where: Base-Base interactions energy: -183.414 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.126 local terms energy: -105.584352 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -144.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.597815 (E_RNA) where: Base-Base interactions energy: -62.043 where: short stacking energy: -42.264 Base-Backbone interact. energy: 1.593 local terms energy: -84.148234 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -7.483 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: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -120.985715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.985715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.985715 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.298 local terms energy: -75.598065 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -16.058 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -123.114005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.114005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.114005 (E_RNA) where: Base-Base interactions energy: -47.758 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.413 local terms energy: -74.942685 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -121.648422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.648422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.648422 (E_RNA) where: Base-Base interactions energy: -47.547 where: short stacking energy: -34.263 Base-Backbone interact. energy: -0.907 local terms energy: -73.194550 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -11.756 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: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -112.507537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.507537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.507537 (E_RNA) where: Base-Base interactions energy: -44.361 where: short stacking energy: -35.100 Base-Backbone interact. energy: -0.381 local terms energy: -67.764913 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -387.821775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.821775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.821775 (E_RNA) where: Base-Base interactions energy: -260.227 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.604 local terms energy: -126.990930 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.655 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -386.611504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.611504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.611504 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -120.668 Base-Backbone interact. energy: -1.102 local terms energy: -122.983928 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -372.045648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.045648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045648 (E_RNA) where: Base-Base interactions energy: -246.260 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.467 local terms energy: -125.318606 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -324.811542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.811542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.811542 (E_RNA) where: Base-Base interactions energy: -223.252 where: short stacking energy: -105.134 Base-Backbone interact. energy: -0.657 local terms energy: -100.902269 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -290.978470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.978470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.978470 (E_RNA) where: Base-Base interactions energy: -187.285 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.124 local terms energy: -103.570152 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -132.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.411225 (E_RNA) where: Base-Base interactions energy: -48.989 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.130 local terms energy: -83.292631 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -125.828765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.828765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.828765 (E_RNA) where: Base-Base interactions energy: -61.157 where: short stacking energy: -50.192 Base-Backbone interact. energy: -0.192 local terms energy: -64.479908 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -4.936 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -133.951845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.951845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.951845 (E_RNA) where: Base-Base interactions energy: -52.264 where: short stacking energy: -51.963 Base-Backbone interact. energy: -0.055 local terms energy: -81.632630 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -11.842 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: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -116.768142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.768142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.768142 (E_RNA) where: Base-Base interactions energy: -37.573 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.108 local terms energy: -79.086799 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -3.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -120.212603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.212603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.212603 (E_RNA) where: Base-Base interactions energy: -52.230 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.473 local terms energy: -67.510211 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: 1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -387.089075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089075 (E_RNA) where: Base-Base interactions energy: -262.055 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.001 local terms energy: -125.033691 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -378.466622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.466622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.466622 (E_RNA) where: Base-Base interactions energy: -251.093 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.002 local terms energy: -127.372043 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -370.497787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.497787 (E_RNA) where: Base-Base interactions energy: -253.127 where: short stacking energy: -110.141 Base-Backbone interact. energy: -0.099 local terms energy: -117.271913 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -340.721711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.721711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.721711 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.158 local terms energy: -111.497438 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -280.475809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.475809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.475809 (E_RNA) where: Base-Base interactions energy: -196.256 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.169 local terms energy: -84.051082 where: bonds (distance) C4'-P energy: -6.158 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -205.770708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.770708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.770708 (E_RNA) where: Base-Base interactions energy: -120.485 where: short stacking energy: -65.844 Base-Backbone interact. energy: 0.076 local terms energy: -85.361276 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -13.879 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: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -125.196463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.196463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.196463 (E_RNA) where: Base-Base interactions energy: -57.134 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.372 local terms energy: -67.690705 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -13.191 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: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -125.768828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.768828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.768828 (E_RNA) where: Base-Base interactions energy: -52.843 where: short stacking energy: -43.764 Base-Backbone interact. energy: -0.039 local terms energy: -72.886709 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -113.474614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.474614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.474614 (E_RNA) where: Base-Base interactions energy: -36.035 where: short stacking energy: -34.175 Base-Backbone interact. energy: -0.197 local terms energy: -77.242975 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -100.692639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.692639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.692639 (E_RNA) where: Base-Base interactions energy: -31.630 where: short stacking energy: -15.621 Base-Backbone interact. energy: -0.452 local terms energy: -68.610797 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: 7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -390.973513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.973513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.973513 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -115.633 Base-Backbone interact. energy: -1.577 local terms energy: -122.986675 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -389.796778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.796778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.796778 (E_RNA) where: Base-Base interactions energy: -270.488 where: short stacking energy: -111.655 Base-Backbone interact. energy: -0.337 local terms energy: -118.971770 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -374.938383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.938383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938383 (E_RNA) where: Base-Base interactions energy: -255.049 where: short stacking energy: -114.438 Base-Backbone interact. energy: -1.044 local terms energy: -118.845881 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -15.337 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -336.677586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.677586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.677586 (E_RNA) where: Base-Base interactions energy: -226.174 where: short stacking energy: -101.355 Base-Backbone interact. energy: -0.002 local terms energy: -110.502365 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -286.376424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.376424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.376424 (E_RNA) where: Base-Base interactions energy: -194.810 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.582 local terms energy: -90.984606 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -210.551510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.551510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.551510 (E_RNA) where: Base-Base interactions energy: -130.922 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.275 local terms energy: -79.354913 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -14.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -143.479346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.479346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.479346 (E_RNA) where: Base-Base interactions energy: -56.483 where: short stacking energy: -45.415 Base-Backbone interact. energy: -0.159 local terms energy: -86.836570 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -124.046812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.046812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.046812 (E_RNA) where: Base-Base interactions energy: -56.947 where: short stacking energy: -36.295 Base-Backbone interact. energy: -0.732 local terms energy: -66.368431 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -110.325792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325792 (E_RNA) where: Base-Base interactions energy: -35.044 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.747 local terms energy: -74.535218 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -3.570 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: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -104.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.078042 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -18.429 Base-Backbone interact. energy: -1.921 local terms energy: -67.228135 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -396.212221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212221 (E_RNA) where: Base-Base interactions energy: -267.416 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.496 local terms energy: -128.300616 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -384.780886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.780886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780886 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -117.235 Base-Backbone interact. energy: -0.472 local terms energy: -122.495605 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -367.934799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934799 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.065 local terms energy: -113.462275 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -300.880386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880386 (E_RNA) where: Base-Base interactions energy: -195.336 where: short stacking energy: -82.540 Base-Backbone interact. energy: -0.441 local terms energy: -105.103922 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -310.964305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964305 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.026 local terms energy: -100.975658 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -211.219886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.219886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.219886 (E_RNA) where: Base-Base interactions energy: -126.204 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.255 local terms energy: -84.761197 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -154.691710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.691710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.691710 (E_RNA) where: Base-Base interactions energy: -74.575 where: short stacking energy: -40.113 Base-Backbone interact. energy: -0.205 local terms energy: -79.911709 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -129.643739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.643739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.643739 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -54.129 Base-Backbone interact. energy: -1.004 local terms energy: -74.510941 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -103.830669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.830669 (E_RNA) where: Base-Base interactions energy: -27.812 where: short stacking energy: -12.344 Base-Backbone interact. energy: 0.540 local terms energy: -76.558316 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -12.714 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -106.154348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.154348 (E_RNA) where: Base-Base interactions energy: -30.026 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.322 local terms energy: -75.806370 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -396.119731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.119731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.119731 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -120.841 Base-Backbone interact. energy: -0.149 local terms energy: -129.447752 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.528 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -392.600236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.600236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.600236 (E_RNA) where: Base-Base interactions energy: -269.889 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.377 local terms energy: -122.333582 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -381.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.569591 (E_RNA) where: Base-Base interactions energy: -256.299 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.045 local terms energy: -125.226034 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -270.977057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.977057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.977057 (E_RNA) where: Base-Base interactions energy: -176.981 where: short stacking energy: -84.841 Base-Backbone interact. energy: -0.131 local terms energy: -93.864721 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -306.036491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.036491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.036491 (E_RNA) where: Base-Base interactions energy: -210.615 where: short stacking energy: -81.011 Base-Backbone interact. energy: -2.229 local terms energy: -93.192224 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -17.437 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -253.581305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.581305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.581305 (E_RNA) where: Base-Base interactions energy: -171.405 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.508 local terms energy: -81.668545 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -136.960648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.960648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.960648 (E_RNA) where: Base-Base interactions energy: -51.687 where: short stacking energy: -50.923 Base-Backbone interact. energy: -0.119 local terms energy: -85.155001 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -133.155013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155013 (E_RNA) where: Base-Base interactions energy: -68.634 where: short stacking energy: -36.871 Base-Backbone interact. energy: 0.926 local terms energy: -65.447006 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -111.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.754737 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.054 local terms energy: -61.989139 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -9.442 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: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -111.456766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.456766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.456766 (E_RNA) where: Base-Base interactions energy: -44.470 where: short stacking energy: -35.109 Base-Backbone interact. energy: 0.953 local terms energy: -67.939703 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -388.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772533 (E_RNA) where: Base-Base interactions energy: -260.181 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.001 local terms energy: -128.590825 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -378.346806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.346806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.346806 (E_RNA) where: Base-Base interactions energy: -254.975 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.582 local terms energy: -122.789893 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -378.269115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.269115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269115 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.001 local terms energy: -121.412655 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -19.688 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -327.642588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.642588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.642588 (E_RNA) where: Base-Base interactions energy: -219.332 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.430 local terms energy: -107.880244 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -31.516 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -275.291617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.291617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.291617 (E_RNA) where: Base-Base interactions energy: -174.261 where: short stacking energy: -91.969 Base-Backbone interact. energy: -0.102 local terms energy: -100.928447 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -265.604281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.604281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.604281 (E_RNA) where: Base-Base interactions energy: -171.768 where: short stacking energy: -65.719 Base-Backbone interact. energy: -1.569 local terms energy: -92.267820 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -13.168 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -125.211785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.211785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.211785 (E_RNA) where: Base-Base interactions energy: -38.238 where: short stacking energy: -34.234 Base-Backbone interact. energy: -0.118 local terms energy: -86.855234 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -8.684 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -132.383213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.383213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.383213 (E_RNA) where: Base-Base interactions energy: -61.142 where: short stacking energy: -37.982 Base-Backbone interact. energy: -0.281 local terms energy: -70.960159 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -9.832 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: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -113.683029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.683029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.683029 (E_RNA) where: Base-Base interactions energy: -55.680 where: short stacking energy: -45.392 Base-Backbone interact. energy: 0.387 local terms energy: -58.390484 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -109.604653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604653 (E_RNA) where: Base-Base interactions energy: -45.124 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.355 local terms energy: -64.125273 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -12.374 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: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -385.680336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680336 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.292 local terms energy: -127.192171 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.448 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: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -381.474579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474579 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.102 local terms energy: -126.542849 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -374.471055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.471055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.471055 (E_RNA) where: Base-Base interactions energy: -262.101 where: short stacking energy: -104.213 Base-Backbone interact. energy: -0.004 local terms energy: -112.365543 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -341.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.541336 (E_RNA) where: Base-Base interactions energy: -227.632 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.142 local terms energy: -113.766920 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -293.227291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.227291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.227291 (E_RNA) where: Base-Base interactions energy: -186.783 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.575 local terms energy: -105.869970 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -264.999477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.999477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.999477 (E_RNA) where: Base-Base interactions energy: -169.405 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.906 local terms energy: -94.688344 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -18.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -138.892524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.892524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.892524 (E_RNA) where: Base-Base interactions energy: -69.243 where: short stacking energy: -49.930 Base-Backbone interact. energy: 0.685 local terms energy: -70.334591 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -115.007502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.007502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.007502 (E_RNA) where: Base-Base interactions energy: -35.976 where: short stacking energy: -27.768 Base-Backbone interact. energy: -0.684 local terms energy: -78.347244 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -0.282 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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -116.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.220393 (E_RNA) where: Base-Base interactions energy: -53.878 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.300 local terms energy: -62.042240 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -13.731 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -1.297 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -114.973711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973711 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.227 local terms energy: -59.669901 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: 0.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -393.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.622797 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.453 local terms energy: -125.859575 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.583 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -389.372135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.372135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.372135 (E_RNA) where: Base-Base interactions energy: -269.413 where: short stacking energy: -119.212 Base-Backbone interact. energy: 0.232 local terms energy: -120.190771 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -375.865144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865144 (E_RNA) where: Base-Base interactions energy: -250.398 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.042 local terms energy: -125.425060 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -331.187243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.187243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.187243 (E_RNA) where: Base-Base interactions energy: -224.934 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.239 local terms energy: -106.014436 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -15.017 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: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -272.934322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.934322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.934322 (E_RNA) where: Base-Base interactions energy: -180.558 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.421 local terms energy: -91.955520 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -307.132627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.132627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.132627 (E_RNA) where: Base-Base interactions energy: -208.189 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.008 local terms energy: -98.935667 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -28.920 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -145.908414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.908414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.908414 (E_RNA) where: Base-Base interactions energy: -75.713 where: short stacking energy: -44.789 Base-Backbone interact. energy: -0.919 local terms energy: -69.276276 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -117.644815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.644815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.644815 (E_RNA) where: Base-Base interactions energy: -39.713 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.233 local terms energy: -77.698874 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -120.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.255113 (E_RNA) where: Base-Base interactions energy: -41.641 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.499 local terms energy: -78.115375 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -106.157549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.157549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.157549 (E_RNA) where: Base-Base interactions energy: -41.413 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.548 local terms energy: -64.196385 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -385.986058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.986058 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.031 local terms energy: -124.045901 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -383.250849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.250849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.250849 (E_RNA) where: Base-Base interactions energy: -266.032 where: short stacking energy: -115.390 Base-Backbone interact. energy: -0.046 local terms energy: -117.172692 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -374.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.402196 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -114.510 Base-Backbone interact. energy: -0.062 local terms energy: -124.504117 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -316.301735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.301735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.301735 (E_RNA) where: Base-Base interactions energy: -209.261 where: short stacking energy: -96.127 Base-Backbone interact. energy: 0.102 local terms energy: -107.143050 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -331.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.759609 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -93.248 Base-Backbone interact. energy: -0.753 local terms energy: -113.867300 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.855 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -268.378634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.378634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.378634 (E_RNA) where: Base-Base interactions energy: -166.751 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.537 local terms energy: -101.090674 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -132.471778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.471778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.471778 (E_RNA) where: Base-Base interactions energy: -58.020 where: short stacking energy: -46.991 Base-Backbone interact. energy: -1.129 local terms energy: -73.322052 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -121.239340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.239340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.239340 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.077 local terms energy: -79.413553 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -9.576 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: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -146.668751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.668751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.668751 (E_RNA) where: Base-Base interactions energy: -74.334 where: short stacking energy: -50.888 Base-Backbone interact. energy: -0.743 local terms energy: -71.591590 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -4.394 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -103.700911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.700911 (E_RNA) where: Base-Base interactions energy: -34.870 where: short stacking energy: -19.721 Base-Backbone interact. energy: -0.487 local terms energy: -68.344185 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -396.192478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.192478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.192478 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.655 local terms energy: -125.062857 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -374.791078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.791078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.791078 (E_RNA) where: Base-Base interactions energy: -256.076 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.396 local terms energy: -118.319366 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -366.186334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.186334 (E_RNA) where: Base-Base interactions energy: -257.627 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.005 local terms energy: -108.553742 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -365.270010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.270010 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.001 local terms energy: -118.625404 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -34.457 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: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -308.557551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.557551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.557551 (E_RNA) where: Base-Base interactions energy: -202.643 where: short stacking energy: -87.722 Base-Backbone interact. energy: -0.105 local terms energy: -105.809297 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -27.868 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: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -269.982257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.982257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.982257 (E_RNA) where: Base-Base interactions energy: -169.882 where: short stacking energy: -77.851 Base-Backbone interact. energy: -2.012 local terms energy: -98.088311 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -145.035878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.035878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.035878 (E_RNA) where: Base-Base interactions energy: -72.112 where: short stacking energy: -46.217 Base-Backbone interact. energy: 0.192 local terms energy: -73.115786 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -123.942750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.942750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.942750 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -34.841 Base-Backbone interact. energy: -0.202 local terms energy: -80.804762 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -106.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.275854 (E_RNA) where: Base-Base interactions energy: -41.512 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.462 local terms energy: -64.302255 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -111.553932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.553932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.553932 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -38.359 Base-Backbone interact. energy: 0.949 local terms energy: -65.037701 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -393.941179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.941179 (E_RNA) where: Base-Base interactions energy: -261.060 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.695 local terms energy: -132.186501 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -386.948175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.948175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.948175 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -120.990 Base-Backbone interact. energy: -0.122 local terms energy: -123.344822 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -378.793963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.793963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.793963 (E_RNA) where: Base-Base interactions energy: -254.903 where: short stacking energy: -119.427 Base-Backbone interact. energy: -1.120 local terms energy: -122.771338 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -39.125 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: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -372.783006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.783006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.783006 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.003 local terms energy: -117.325877 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -265.870796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.870796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.870796 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -80.205 Base-Backbone interact. energy: -0.549 local terms energy: -100.240786 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -25.244 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -277.822745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.822745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.822745 (E_RNA) where: Base-Base interactions energy: -186.819 where: short stacking energy: -75.151 Base-Backbone interact. energy: -1.118 local terms energy: -89.885753 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -124.650329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.650329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.650329 (E_RNA) where: Base-Base interactions energy: -49.987 where: short stacking energy: -19.621 Base-Backbone interact. energy: 0.986 local terms energy: -75.648447 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: 4.958 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -119.381359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.381359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.381359 (E_RNA) where: Base-Base interactions energy: -55.333 where: short stacking energy: -36.982 Base-Backbone interact. energy: -0.474 local terms energy: -63.574940 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -111.044676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.044676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.044676 (E_RNA) where: Base-Base interactions energy: -38.993 where: short stacking energy: -31.282 Base-Backbone interact. energy: -0.571 local terms energy: -71.480794 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -105.958243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.958243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958243 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -25.803 Base-Backbone interact. energy: 0.009 local terms energy: -67.195449 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -393.712215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.712215 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -120.341 Base-Backbone interact. energy: -1.097 local terms energy: -124.344017 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -379.786875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.786875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.786875 (E_RNA) where: Base-Base interactions energy: -262.524 where: short stacking energy: -116.638 Base-Backbone interact. energy: -0.985 local terms energy: -116.278344 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.007 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -373.232866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.232866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.232866 (E_RNA) where: Base-Base interactions energy: -257.528 where: short stacking energy: -113.357 Base-Backbone interact. energy: -0.419 local terms energy: -115.285874 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -359.249117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.249117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.249117 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.944 local terms energy: -110.055665 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -302.130966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130966 (E_RNA) where: Base-Base interactions energy: -186.663 where: short stacking energy: -76.480 Base-Backbone interact. energy: -0.347 local terms energy: -115.121731 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -267.374038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.374038 (E_RNA) where: Base-Base interactions energy: -174.804 where: short stacking energy: -72.219 Base-Backbone interact. energy: 0.355 local terms energy: -92.925807 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -129.448675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.448675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.448675 (E_RNA) where: Base-Base interactions energy: -52.602 where: short stacking energy: -38.515 Base-Backbone interact. energy: -0.346 local terms energy: -76.500199 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: 1.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -137.229820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.229820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.229820 (E_RNA) where: Base-Base interactions energy: -61.264 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.614 local terms energy: -75.352214 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: 4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -123.124568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.124568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.124568 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.907 local terms energy: -80.764704 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -123.943318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.943318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.943318 (E_RNA) where: Base-Base interactions energy: -43.007 where: short stacking energy: -43.007 Base-Backbone interact. energy: -0.011 local terms energy: -80.925308 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -10.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -390.927392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927392 (E_RNA) where: Base-Base interactions energy: -264.406 where: short stacking energy: -121.170 Base-Backbone interact. energy: -0.042 local terms energy: -126.479289 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -378.462215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.462215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.462215 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -107.678 Base-Backbone interact. energy: -0.002 local terms energy: -121.048873 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -373.803169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.803169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.803169 (E_RNA) where: Base-Base interactions energy: -249.956 where: short stacking energy: -110.539 Base-Backbone interact. energy: -0.014 local terms energy: -123.832410 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -364.941095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.941095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.941095 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -105.162 Base-Backbone interact. energy: -0.307 local terms energy: -114.531615 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -279.303593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.303593 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -74.777 Base-Backbone interact. energy: -0.307 local terms energy: -98.835394 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -14.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -280.782309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.782309 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.228 local terms energy: -87.333312 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -23.793 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -126.405498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.405498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.405498 (E_RNA) where: Base-Base interactions energy: -51.809 where: short stacking energy: -50.020 Base-Backbone interact. energy: -0.165 local terms energy: -74.431656 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -9.138 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -129.152032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.152032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.152032 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.190 local terms energy: -72.835457 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -122.871960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.871960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.871960 (E_RNA) where: Base-Base interactions energy: -48.478 where: short stacking energy: -24.756 Base-Backbone interact. energy: -0.644 local terms energy: -73.749265 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -5.658 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -127.073727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.073727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.073727 (E_RNA) where: Base-Base interactions energy: -60.812 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.353 local terms energy: -65.908795 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: 1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -389.562295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562295 (E_RNA) where: Base-Base interactions energy: -264.552 where: short stacking energy: -126.928 Base-Backbone interact. energy: -0.041 local terms energy: -124.969111 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -18.135 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -382.254155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.254155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.254155 (E_RNA) where: Base-Base interactions energy: -253.602 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.349 local terms energy: -128.303677 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -37.868 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -380.210061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210061 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.002 local terms energy: -123.302408 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -13.105 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -369.143784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.143784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.143784 (E_RNA) where: Base-Base interactions energy: -259.626 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.714 local terms energy: -108.804751 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -38.833 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: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -302.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.156679 (E_RNA) where: Base-Base interactions energy: -193.665 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.234 local terms energy: -108.257481 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -27.075 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -270.519477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.519477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.519477 (E_RNA) where: Base-Base interactions energy: -175.086 where: short stacking energy: -91.304 Base-Backbone interact. energy: -1.273 local terms energy: -94.159775 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -24.381 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -138.954212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.954212 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.014 local terms energy: -74.081427 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -121.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.009003 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -23.348 Base-Backbone interact. energy: -0.271 local terms energy: -71.838948 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -107.758100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.758100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758100 (E_RNA) where: Base-Base interactions energy: -33.105 where: short stacking energy: -24.314 Base-Backbone interact. energy: -0.454 local terms energy: -74.199282 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -115.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.750844 (E_RNA) where: Base-Base interactions energy: -38.064 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.107 local terms energy: -77.579749 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -395.429934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.429934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.429934 (E_RNA) where: Base-Base interactions energy: -272.825 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.052 local terms energy: -122.552533 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -35.520 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -383.559186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.559186 (E_RNA) where: Base-Base interactions energy: -266.284 where: short stacking energy: -129.383 Base-Backbone interact. energy: -0.001 local terms energy: -117.274211 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.253 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: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -376.647952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.647952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.647952 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.011 local terms energy: -120.558498 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -362.383161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.383161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.383161 (E_RNA) where: Base-Base interactions energy: -246.373 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.904 local terms energy: -115.105946 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -294.088669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.088669 (E_RNA) where: Base-Base interactions energy: -190.654 where: short stacking energy: -78.590 Base-Backbone interact. energy: 0.571 local terms energy: -104.005871 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -314.159416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159416 (E_RNA) where: Base-Base interactions energy: -199.127 where: short stacking energy: -82.270 Base-Backbone interact. energy: -0.737 local terms energy: -114.295016 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -129.450563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.450563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.450563 (E_RNA) where: Base-Base interactions energy: -50.725 where: short stacking energy: -22.875 Base-Backbone interact. energy: -0.113 local terms energy: -78.613392 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -125.709702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.709702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.709702 (E_RNA) where: Base-Base interactions energy: -51.514 where: short stacking energy: -47.563 Base-Backbone interact. energy: -0.254 local terms energy: -73.942533 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -131.130296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.130296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.130296 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -38.639 Base-Backbone interact. energy: 2.730 local terms energy: -67.169035 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -1.760 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -110.402527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402527 (E_RNA) where: Base-Base interactions energy: -53.936 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.492 local terms energy: -55.974312 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -6.511 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -395.577910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.577910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.577910 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.806 local terms energy: -126.671380 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -382.335505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335505 (E_RNA) where: Base-Base interactions energy: -255.764 where: short stacking energy: -111.576 Base-Backbone interact. energy: -0.187 local terms energy: -126.384115 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -382.523279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.523279 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.305 local terms energy: -128.845698 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -369.154324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.154324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.154324 (E_RNA) where: Base-Base interactions energy: -249.992 where: short stacking energy: -111.186 Base-Backbone interact. energy: -1.460 local terms energy: -117.702995 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -270.092396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.092396 (E_RNA) where: Base-Base interactions energy: -168.650 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.048 local terms energy: -101.393850 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -310.760495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.760495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.760495 (E_RNA) where: Base-Base interactions energy: -202.460 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.016 local terms energy: -108.284550 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -119.134899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.134899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.134899 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.416 local terms energy: -74.630346 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: 1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -122.934409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.934409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.934409 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.212 local terms energy: -81.949338 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -114.653338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.653338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.653338 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.160 local terms energy: -67.326401 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -122.857573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.857573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.857573 (E_RNA) where: Base-Base interactions energy: -55.393 where: short stacking energy: -49.220 Base-Backbone interact. energy: 1.982 local terms energy: -69.447251 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -394.096829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.096829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.096829 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.045 local terms energy: -131.740432 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.013 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -385.968508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.968508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.968508 (E_RNA) where: Base-Base interactions energy: -264.991 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.085 local terms energy: -120.892703 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -371.351646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.351646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.351646 (E_RNA) where: Base-Base interactions energy: -246.185 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.280 local terms energy: -124.886872 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -385.329006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.329006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.329006 (E_RNA) where: Base-Base interactions energy: -258.901 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.189 local terms energy: -126.239693 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.053 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: 5, replica: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -295.651396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.651396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.651396 (E_RNA) where: Base-Base interactions energy: -196.305 where: short stacking energy: -79.913 Base-Backbone interact. energy: 2.145 local terms energy: -101.491866 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -277.477872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.477872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.477872 (E_RNA) where: Base-Base interactions energy: -178.294 where: short stacking energy: -88.899 Base-Backbone interact. energy: 0.166 local terms energy: -99.349581 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -25.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -135.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.670920 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -43.352 Base-Backbone interact. energy: -0.263 local terms energy: -78.237422 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -5.095 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: 100 Temperature: 1.250000 Total energy: -127.036147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.036147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.036147 (E_RNA) where: Base-Base interactions energy: -61.861 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.173 local terms energy: -65.002686 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -127.917685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.917685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.917685 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -34.940 Base-Backbone interact. energy: 1.188 local terms energy: -74.685029 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -8.174 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -115.016320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.016320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.016320 (E_RNA) where: Base-Base interactions energy: -38.331 where: short stacking energy: -38.272 Base-Backbone interact. energy: -0.199 local terms energy: -76.486905 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -0.404 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: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -394.828942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828942 (E_RNA) where: Base-Base interactions energy: -269.866 where: short stacking energy: -120.797 Base-Backbone interact. energy: -1.322 local terms energy: -123.641403 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -385.781506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.781506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.781506 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -120.160 Base-Backbone interact. energy: -0.013 local terms energy: -123.199279 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -376.255787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.255787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.255787 (E_RNA) where: Base-Base interactions energy: -252.443 where: short stacking energy: -110.127 Base-Backbone interact. energy: -0.501 local terms energy: -123.311536 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -366.465680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465680 (E_RNA) where: Base-Base interactions energy: -241.413 where: short stacking energy: -100.370 Base-Backbone interact. energy: -0.004 local terms energy: -125.047743 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -298.269425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.269425 (E_RNA) where: Base-Base interactions energy: -185.987 where: short stacking energy: -84.474 Base-Backbone interact. energy: -1.084 local terms energy: -111.199142 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -27.612 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -253.083461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.083461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.083461 (E_RNA) where: Base-Base interactions energy: -153.211 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.229 local terms energy: -99.643726 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -140.368441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.368441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.368441 (E_RNA) where: Base-Base interactions energy: -52.270 where: short stacking energy: -52.270 Base-Backbone interact. energy: -0.007 local terms energy: -88.091157 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -11.671 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -119.433287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.433287 (E_RNA) where: Base-Base interactions energy: -46.274 where: short stacking energy: -32.254 Base-Backbone interact. energy: 0.024 local terms energy: -73.183453 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: 1.095 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -113.634996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.634996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.634996 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.473 local terms energy: -69.884127 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -101.188832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.188832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.188832 (E_RNA) where: Base-Base interactions energy: -32.687 where: short stacking energy: -24.530 Base-Backbone interact. energy: 0.554 local terms energy: -69.055384 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -11.690 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -397.325198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.325198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325198 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.594 local terms energy: -125.685761 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -382.354442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.354442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.354442 (E_RNA) where: Base-Base interactions energy: -254.803 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.110 local terms energy: -126.441527 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -39.038 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: 2 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -382.033205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.033205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.033205 (E_RNA) where: Base-Base interactions energy: -263.170 where: short stacking energy: -113.414 Base-Backbone interact. energy: 1.298 local terms energy: -120.161459 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -373.275150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275150 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.002 local terms energy: -124.196040 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -270.190110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.190110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.190110 (E_RNA) where: Base-Base interactions energy: -167.587 where: short stacking energy: -93.354 Base-Backbone interact. energy: -0.016 local terms energy: -102.586700 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -26.416 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -283.486277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.486277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.486277 (E_RNA) where: Base-Base interactions energy: -183.689 where: short stacking energy: -81.003 Base-Backbone interact. energy: -1.439 local terms energy: -98.358285 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -128.357697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357697 (E_RNA) where: Base-Base interactions energy: -54.406 where: short stacking energy: -55.981 Base-Backbone interact. energy: -0.531 local terms energy: -73.421343 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -128.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.826144 (E_RNA) where: Base-Base interactions energy: -49.382 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.894 local terms energy: -78.550021 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -3.999 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: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -109.846974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.846974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.846974 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.496 local terms energy: -71.944532 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -112.263850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.263850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.263850 (E_RNA) where: Base-Base interactions energy: -43.454 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.405 local terms energy: -68.404831 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -388.462043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462043 (E_RNA) where: Base-Base interactions energy: -255.313 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.071 local terms energy: -133.078736 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -387.378503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.378503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.378503 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.004 local terms energy: -122.829230 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -376.510668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.510668 (E_RNA) where: Base-Base interactions energy: -260.420 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.007 local terms energy: -116.083775 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -306.664832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.664832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.664832 (E_RNA) where: Base-Base interactions energy: -194.848 where: short stacking energy: -95.622 Base-Backbone interact. energy: -0.384 local terms energy: -111.432768 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -363.408979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408979 (E_RNA) where: Base-Base interactions energy: -256.521 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.052 local terms energy: -106.836525 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -299.860408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.860408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860408 (E_RNA) where: Base-Base interactions energy: -194.449 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.316 local terms energy: -105.096027 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -16.369 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -132.590107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.590107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.590107 (E_RNA) where: Base-Base interactions energy: -41.333 where: short stacking energy: -38.413 Base-Backbone interact. energy: -0.114 local terms energy: -91.143153 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -121.135526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135526 (E_RNA) where: Base-Base interactions energy: -52.714 where: short stacking energy: -42.604 Base-Backbone interact. energy: -0.317 local terms energy: -68.104963 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -112.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.318751 (E_RNA) where: Base-Base interactions energy: -50.684 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.632 local terms energy: -61.002693 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 2.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -112.549342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.549342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.549342 (E_RNA) where: Base-Base interactions energy: -46.076 where: short stacking energy: -28.783 Base-Backbone interact. energy: 0.087 local terms energy: -66.559922 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -387.343795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343795 (E_RNA) where: Base-Base interactions energy: -261.652 where: short stacking energy: -119.010 Base-Backbone interact. energy: -0.010 local terms energy: -125.681406 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -369.488839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.488839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.488839 (E_RNA) where: Base-Base interactions energy: -250.390 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.595 local terms energy: -118.503506 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -362.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.158083 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -106.821 Base-Backbone interact. energy: -0.037 local terms energy: -123.379224 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.481 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: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -287.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.972723 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -80.400 Base-Backbone interact. energy: 0.026 local terms energy: -102.721961 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -366.865046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.865046 (E_RNA) where: Base-Base interactions energy: -256.933 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.448 local terms energy: -109.483397 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.235 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -297.983731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.983731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.983731 (E_RNA) where: Base-Base interactions energy: -205.990 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.108 local terms energy: -91.886190 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -23.233 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: 104 Temperature: 1.200000 Total energy: -135.778169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.778169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.778169 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.270 local terms energy: -77.836610 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -120.035550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.035550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.035550 (E_RNA) where: Base-Base interactions energy: -49.463 where: short stacking energy: -47.552 Base-Backbone interact. energy: 1.018 local terms energy: -71.591044 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -115.523589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.523589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.523589 (E_RNA) where: Base-Base interactions energy: -45.076 where: short stacking energy: -45.876 Base-Backbone interact. energy: -0.433 local terms energy: -70.014090 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -15.171 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: 104 Temperature: 1.350000 Total energy: -107.094084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.094084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.094084 (E_RNA) where: Base-Base interactions energy: -36.467 where: short stacking energy: -27.774 Base-Backbone interact. energy: -0.330 local terms energy: -70.297776 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -394.609656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.609656 (E_RNA) where: Base-Base interactions energy: -274.442 where: short stacking energy: -118.031 Base-Backbone interact. energy: -0.000 local terms energy: -120.167555 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -381.830031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.830031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.830031 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.311 local terms energy: -116.087905 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -11.866 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -373.782882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.782882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.782882 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.021 local terms energy: -119.755403 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -363.908056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.908056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.908056 (E_RNA) where: Base-Base interactions energy: -249.899 where: short stacking energy: -109.942 Base-Backbone interact. energy: -0.095 local terms energy: -113.913674 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -286.371303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.371303 (E_RNA) where: Base-Base interactions energy: -178.781 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.149 local terms energy: -107.440868 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -16.784 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -283.531811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.531811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.531811 (E_RNA) where: Base-Base interactions energy: -182.830 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.126 local terms energy: -100.575336 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -24.318 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: 105 Temperature: 1.200000 Total energy: -133.624467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.624467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.624467 (E_RNA) where: Base-Base interactions energy: -56.832 where: short stacking energy: -37.078 Base-Backbone interact. energy: 0.270 local terms energy: -77.062888 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -121.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.877150 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -49.647 Base-Backbone interact. energy: -1.128 local terms energy: -70.883585 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -129.559341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.559341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.559341 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.168 local terms energy: -85.591186 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -9.855 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -119.543238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.543238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.543238 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -26.509 Base-Backbone interact. energy: 0.048 local terms energy: -75.787237 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -398.656026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.656026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.656026 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -124.024 Base-Backbone interact. energy: -0.598 local terms energy: -135.559407 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -385.467317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.467317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.467317 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.156 local terms energy: -125.061922 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.782 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: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -366.340422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.340422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.340422 (E_RNA) where: Base-Base interactions energy: -241.641 where: short stacking energy: -109.168 Base-Backbone interact. energy: -0.003 local terms energy: -124.696773 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -369.645886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.645886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.645886 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -108.103 Base-Backbone interact. energy: -0.076 local terms energy: -125.446790 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.347 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -295.352567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.352567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.352567 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -92.255 Base-Backbone interact. energy: -0.120 local terms energy: -103.678210 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -279.440918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440918 (E_RNA) where: Base-Base interactions energy: -196.609 where: short stacking energy: -71.129 Base-Backbone interact. energy: -0.974 local terms energy: -81.858685 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -16.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -134.870603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.870603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.870603 (E_RNA) where: Base-Base interactions energy: -52.637 where: short stacking energy: -52.637 Base-Backbone interact. energy: 0.530 local terms energy: -82.763837 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.523 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: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -129.269786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.269786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.269786 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.163 local terms energy: -75.835968 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -116.130357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.130357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.130357 (E_RNA) where: Base-Base interactions energy: -36.120 where: short stacking energy: -26.703 Base-Backbone interact. energy: -0.349 local terms energy: -79.661419 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -6.169 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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -122.580595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.580595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.580595 (E_RNA) where: Base-Base interactions energy: -57.670 where: short stacking energy: -43.297 Base-Backbone interact. energy: 0.889 local terms energy: -65.799105 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -3.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -387.034586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034586 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -121.967 Base-Backbone interact. energy: -0.414 local terms energy: -119.093009 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -376.543521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.543521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.543521 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.728 local terms energy: -122.219346 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -380.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.768039 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.375 local terms energy: -123.477909 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.679 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: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -374.040780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040780 (E_RNA) where: Base-Base interactions energy: -243.773 where: short stacking energy: -99.803 Base-Backbone interact. energy: -0.183 local terms energy: -130.084383 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -278.960054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.960054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.960054 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.691 local terms energy: -107.409489 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -23.553 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: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -306.489637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.489637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.489637 (E_RNA) where: Base-Base interactions energy: -199.217 where: short stacking energy: -88.297 Base-Backbone interact. energy: 0.831 local terms energy: -108.103822 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -142.698816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.698816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.698816 (E_RNA) where: Base-Base interactions energy: -56.157 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.384 local terms energy: -86.158376 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -10.750 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -127.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.876875 (E_RNA) where: Base-Base interactions energy: -43.144 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.161 local terms energy: -84.572003 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -5.650 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: 107 Temperature: 1.300000 Total energy: -113.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.815698 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.398 local terms energy: -60.157183 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -10.475 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -108.744020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.744020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744020 (E_RNA) where: Base-Base interactions energy: -43.608 where: short stacking energy: -34.065 Base-Backbone interact. energy: -0.726 local terms energy: -64.410894 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: 2.580 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -387.197032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.197032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.197032 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.062 local terms energy: -122.236178 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -380.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.544682 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.014 local terms energy: -120.203231 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.861 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -370.015945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015945 (E_RNA) where: Base-Base interactions energy: -257.337 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.000 local terms energy: -112.678306 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -372.357753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.357753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.357753 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.014 local terms energy: -115.184388 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -330.268927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.268927 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -94.842 Base-Backbone interact. energy: -0.127 local terms energy: -103.161698 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -262.619552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.619552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.619552 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -75.374 Base-Backbone interact. energy: -0.236 local terms energy: -94.416745 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -17.593 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: 108 Temperature: 1.200000 Total energy: -126.956216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.956216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.956216 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.086 local terms energy: -73.389892 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: 1.237 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -121.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.234470 (E_RNA) where: Base-Base interactions energy: -46.993 where: short stacking energy: -46.993 Base-Backbone interact. energy: 2.396 local terms energy: -76.636827 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -12.900 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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -124.199839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.199839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.199839 (E_RNA) where: Base-Base interactions energy: -48.678 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.372 local terms energy: -75.149678 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -106.249499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249499 (E_RNA) where: Base-Base interactions energy: -44.925 where: short stacking energy: -30.147 Base-Backbone interact. energy: -0.450 local terms energy: -60.874905 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -385.184193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.184193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.184193 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -118.416 Base-Backbone interact. energy: -1.190 local terms energy: -123.232997 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -36.359 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -385.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.389531 (E_RNA) where: Base-Base interactions energy: -266.412 where: short stacking energy: -119.127 Base-Backbone interact. energy: -0.012 local terms energy: -118.966153 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -375.875173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.875173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.875173 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -106.922 Base-Backbone interact. energy: -0.088 local terms energy: -122.414218 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -372.229597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.229597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.229597 (E_RNA) where: Base-Base interactions energy: -254.379 where: short stacking energy: -105.256 Base-Backbone interact. energy: -0.178 local terms energy: -117.672884 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -333.177842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.177842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.177842 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.034 local terms energy: -114.336214 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -271.110654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.110654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.110654 (E_RNA) where: Base-Base interactions energy: -174.250 where: short stacking energy: -79.230 Base-Backbone interact. energy: -0.240 local terms energy: -96.620928 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -17.191 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -134.426188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.426188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.426188 (E_RNA) where: Base-Base interactions energy: -54.931 where: short stacking energy: -45.098 Base-Backbone interact. energy: -0.450 local terms energy: -79.045767 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -115.363613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.363613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.363613 (E_RNA) where: Base-Base interactions energy: -49.587 where: short stacking energy: -35.730 Base-Backbone interact. energy: 0.594 local terms energy: -66.370552 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -105.498706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.498706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.498706 (E_RNA) where: Base-Base interactions energy: -43.350 where: short stacking energy: -29.959 Base-Backbone interact. energy: -0.446 local terms energy: -61.701894 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: 8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -100.041969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.041969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.041969 (E_RNA) where: Base-Base interactions energy: -29.306 where: short stacking energy: -29.306 Base-Backbone interact. energy: -0.181 local terms energy: -70.555106 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: 3.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -392.463425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463425 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -110.018 Base-Backbone interact. energy: -0.009 local terms energy: -130.082890 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -397.388534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388534 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -126.795 Base-Backbone interact. energy: -0.090 local terms energy: -124.386165 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -375.207904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.207904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.207904 (E_RNA) where: Base-Base interactions energy: -248.852 where: short stacking energy: -113.180 Base-Backbone interact. energy: 0.058 local terms energy: -126.413889 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -362.828234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.828234 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.021 local terms energy: -118.816939 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -325.263091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.263091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.263091 (E_RNA) where: Base-Base interactions energy: -217.871 where: short stacking energy: -89.507 Base-Backbone interact. energy: -0.251 local terms energy: -107.141067 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -24.737 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -278.666507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.666507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.666507 (E_RNA) where: Base-Base interactions energy: -173.201 where: short stacking energy: -77.185 Base-Backbone interact. energy: -0.726 local terms energy: -104.738867 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -121.373705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.373705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.373705 (E_RNA) where: Base-Base interactions energy: -53.777 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.456 local terms energy: -67.140466 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -6.148 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: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -126.468621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.468621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468621 (E_RNA) where: Base-Base interactions energy: -42.853 where: short stacking energy: -42.760 Base-Backbone interact. energy: 2.410 local terms energy: -86.026302 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -138.563395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.563395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.563395 (E_RNA) where: Base-Base interactions energy: -47.499 where: short stacking energy: -45.422 Base-Backbone interact. energy: -0.185 local terms energy: -90.879280 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -115.449723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.449723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.449723 (E_RNA) where: Base-Base interactions energy: -46.220 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.693 local terms energy: -68.537370 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -393.961205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.961205 (E_RNA) where: Base-Base interactions energy: -271.965 where: short stacking energy: -117.064 Base-Backbone interact. energy: -0.079 local terms energy: -121.917654 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.512 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: 111 Temperature: 0.950000 Total energy: -381.693531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.693531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.693531 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.036 local terms energy: -127.885264 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.434 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -380.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.427110 (E_RNA) where: Base-Base interactions energy: -259.551 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.001 local terms energy: -120.874428 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -353.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.911872 (E_RNA) where: Base-Base interactions energy: -229.703 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.003 local terms energy: -124.206225 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -329.228596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228596 (E_RNA) where: Base-Base interactions energy: -219.577 where: short stacking energy: -90.776 Base-Backbone interact. energy: -0.086 local terms energy: -109.565444 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -270.968502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.968502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.968502 (E_RNA) where: Base-Base interactions energy: -163.362 where: short stacking energy: -80.340 Base-Backbone interact. energy: -0.394 local terms energy: -107.211795 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -19.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -141.844174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.844174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.844174 (E_RNA) where: Base-Base interactions energy: -66.698 where: short stacking energy: -46.252 Base-Backbone interact. energy: 0.389 local terms energy: -75.534942 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -133.008424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.008424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.008424 (E_RNA) where: Base-Base interactions energy: -49.648 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.350 local terms energy: -83.009858 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -115.020474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.020474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.020474 (E_RNA) where: Base-Base interactions energy: -39.369 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.385 local terms energy: -75.266364 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -4.756 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -104.571462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.571462 (E_RNA) where: Base-Base interactions energy: -43.415 where: short stacking energy: -33.809 Base-Backbone interact. energy: 3.387 local terms energy: -64.543891 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.059207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.059207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.059207 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.008 local terms energy: -130.628385 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -18.633 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: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -390.738994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.738994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.738994 (E_RNA) where: Base-Base interactions energy: -263.215 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.400 local terms energy: -127.124473 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -370.606932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.606932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.606932 (E_RNA) where: Base-Base interactions energy: -249.040 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.750 local terms energy: -120.817168 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -371.807923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.807923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.807923 (E_RNA) where: Base-Base interactions energy: -256.601 where: short stacking energy: -118.463 Base-Backbone interact. energy: -0.022 local terms energy: -115.184455 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -302.505045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.505045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.505045 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.763 local terms energy: -97.246373 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -26.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -301.590901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.590901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.590901 (E_RNA) where: Base-Base interactions energy: -198.875 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.604 local terms energy: -102.111522 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -124.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.626917 (E_RNA) where: Base-Base interactions energy: -51.820 where: short stacking energy: -47.257 Base-Backbone interact. energy: -0.329 local terms energy: -72.477679 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -127.243109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.243109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.243109 (E_RNA) where: Base-Base interactions energy: -50.353 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.185 local terms energy: -76.705059 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -114.759940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.759940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.759940 (E_RNA) where: Base-Base interactions energy: -45.395 where: short stacking energy: -45.395 Base-Backbone interact. energy: 1.280 local terms energy: -70.644805 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -108.856838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.856838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.856838 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.078 local terms energy: -67.782098 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: 3.580 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: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -393.653885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.653885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.653885 (E_RNA) where: Base-Base interactions energy: -273.299 where: short stacking energy: -127.355 Base-Backbone interact. energy: -0.352 local terms energy: -120.002888 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -388.540015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.540015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.540015 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -119.875 Base-Backbone interact. energy: -0.006 local terms energy: -130.322901 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -360.875620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.875620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875620 (E_RNA) where: Base-Base interactions energy: -248.511 where: short stacking energy: -108.398 Base-Backbone interact. energy: -0.431 local terms energy: -111.934194 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -381.220967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.220967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.220967 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.298 local terms energy: -125.318630 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -301.118951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.118951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.118951 (E_RNA) where: Base-Base interactions energy: -190.007 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.793 local terms energy: -110.318834 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -282.604791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.604791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.604791 (E_RNA) where: Base-Base interactions energy: -189.876 where: short stacking energy: -75.568 Base-Backbone interact. energy: -2.931 local terms energy: -89.798480 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -131.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.212601 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -36.639 Base-Backbone interact. energy: -0.451 local terms energy: -85.780555 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -118.033902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.033902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.033902 (E_RNA) where: Base-Base interactions energy: -58.698 where: short stacking energy: -39.375 Base-Backbone interact. energy: 1.437 local terms energy: -60.772896 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -0.091 tors. eta vs tors. theta energy: -2.323 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: 113 Temperature: 1.300000 Total energy: -113.418918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.418918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.418918 (E_RNA) where: Base-Base interactions energy: -43.657 where: short stacking energy: -32.444 Base-Backbone interact. energy: 2.682 local terms energy: -72.444110 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: 4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -106.640317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.640317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.640317 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.362 local terms energy: -58.973732 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -394.386285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.386285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.386285 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -120.201 Base-Backbone interact. energy: -0.922 local terms energy: -127.984820 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -390.311042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.311042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.311042 (E_RNA) where: Base-Base interactions energy: -266.110 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.003 local terms energy: -124.198055 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -369.431352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.431352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.431352 (E_RNA) where: Base-Base interactions energy: -248.097 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.741 local terms energy: -120.593538 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -368.433829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.433829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.433829 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.031 local terms energy: -110.718392 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -33.888 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: 114 Temperature: 1.100000 Total energy: -283.778465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778465 (E_RNA) where: Base-Base interactions energy: -176.580 where: short stacking energy: -82.323 Base-Backbone interact. energy: -0.184 local terms energy: -107.014361 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -23.400 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: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -296.503332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.503332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.503332 (E_RNA) where: Base-Base interactions energy: -189.428 where: short stacking energy: -78.899 Base-Backbone interact. energy: 1.839 local terms energy: -108.914092 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -22.554 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: 114 Temperature: 1.200000 Total energy: -132.360993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.360993 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -55.891 Base-Backbone interact. energy: 0.335 local terms energy: -72.346897 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -6.316 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: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -115.900640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.900640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.900640 (E_RNA) where: Base-Base interactions energy: -40.749 where: short stacking energy: -20.475 Base-Backbone interact. energy: 0.061 local terms energy: -75.212541 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.354 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -122.355466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.355466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.355466 (E_RNA) where: Base-Base interactions energy: -49.588 where: short stacking energy: -40.765 Base-Backbone interact. energy: 0.962 local terms energy: -73.729659 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -10.072 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: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -102.935996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.935996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.935996 (E_RNA) where: Base-Base interactions energy: -33.915 where: short stacking energy: -30.968 Base-Backbone interact. energy: -0.306 local terms energy: -68.714689 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: 4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -401.030522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.030522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030522 (E_RNA) where: Base-Base interactions energy: -272.949 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.593 local terms energy: -127.488216 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.659 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: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -389.038068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.038068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.038068 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.166 local terms energy: -123.404091 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -365.091167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.091167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.091167 (E_RNA) where: Base-Base interactions energy: -252.426 where: short stacking energy: -113.990 Base-Backbone interact. energy: -1.285 local terms energy: -111.380281 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -30.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -367.814273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814273 (E_RNA) where: Base-Base interactions energy: -249.974 where: short stacking energy: -109.733 Base-Backbone interact. energy: 0.368 local terms energy: -118.208635 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.437 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -306.171197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.171197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.171197 (E_RNA) where: Base-Base interactions energy: -200.553 where: short stacking energy: -94.125 Base-Backbone interact. energy: -0.014 local terms energy: -105.604125 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -29.500 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: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -315.918630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.918630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.918630 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -84.253 Base-Backbone interact. energy: -0.482 local terms energy: -104.279479 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -126.487715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.487715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.487715 (E_RNA) where: Base-Base interactions energy: -53.270 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.159 local terms energy: -73.059379 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: 0.937 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -119.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.811716 (E_RNA) where: Base-Base interactions energy: -53.138 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.121 local terms energy: -66.552856 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.834 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.218094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.218094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.218094 (E_RNA) where: Base-Base interactions energy: -47.887 where: short stacking energy: -41.415 Base-Backbone interact. energy: 0.384 local terms energy: -69.715548 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -99.040328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.040328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.040328 (E_RNA) where: Base-Base interactions energy: -35.996 where: short stacking energy: -35.996 Base-Backbone interact. energy: 2.995 local terms energy: -66.038989 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -392.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842873 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.412 local terms energy: -133.773666 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.666 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -387.730670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.730670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.730670 (E_RNA) where: Base-Base interactions energy: -261.680 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.002 local terms energy: -126.048770 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -370.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157875 (E_RNA) where: Base-Base interactions energy: -249.072 where: short stacking energy: -109.406 Base-Backbone interact. energy: -0.832 local terms energy: -120.253682 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -365.000054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.000054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.000054 (E_RNA) where: Base-Base interactions energy: -241.182 where: short stacking energy: -106.719 Base-Backbone interact. energy: -0.359 local terms energy: -123.459179 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -322.588481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.588481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.588481 (E_RNA) where: Base-Base interactions energy: -219.134 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.186 local terms energy: -103.268079 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -261.304604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.304604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.304604 (E_RNA) where: Base-Base interactions energy: -169.694 where: short stacking energy: -75.420 Base-Backbone interact. energy: 0.164 local terms energy: -91.775386 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -119.831413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.831413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.831413 (E_RNA) where: Base-Base interactions energy: -47.991 where: short stacking energy: -42.671 Base-Backbone interact. energy: -1.512 local terms energy: -70.328259 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -3.615 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: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -125.979054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.979054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.979054 (E_RNA) where: Base-Base interactions energy: -52.522 where: short stacking energy: -40.394 Base-Backbone interact. energy: 1.697 local terms energy: -75.153461 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -115.945082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.945082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.945082 (E_RNA) where: Base-Base interactions energy: -46.545 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.094 local terms energy: -69.306248 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -12.846 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -100.598404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.598404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.598404 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -34.157 Base-Backbone interact. energy: 0.626 local terms energy: -59.442858 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -389.664087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664087 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -115.515 Base-Backbone interact. energy: -0.498 local terms energy: -126.123462 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -381.127023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.127023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.127023 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.101 local terms energy: -124.875176 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -383.708104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.708104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.708104 (E_RNA) where: Base-Base interactions energy: -263.184 where: short stacking energy: -115.242 Base-Backbone interact. energy: -1.101 local terms energy: -119.422743 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -362.633303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.633303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.633303 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.002 local terms energy: -117.186960 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -330.228429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.228429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.228429 (E_RNA) where: Base-Base interactions energy: -221.684 where: short stacking energy: -91.697 Base-Backbone interact. energy: -1.014 local terms energy: -107.530826 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -29.435 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: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -236.149417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.149417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.149417 (E_RNA) where: Base-Base interactions energy: -144.785 where: short stacking energy: -65.837 Base-Backbone interact. energy: 0.229 local terms energy: -91.592842 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -13.004 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: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -145.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.837026 (E_RNA) where: Base-Base interactions energy: -63.219 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.875 local terms energy: -81.743358 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -156.716201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.716201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.716201 (E_RNA) where: Base-Base interactions energy: -88.997 where: short stacking energy: -42.707 Base-Backbone interact. energy: -0.337 local terms energy: -67.381535 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -3.538 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -112.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246852 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.270 local terms energy: -64.164936 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -2.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -115.812208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.812208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.812208 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -36.511 Base-Backbone interact. energy: 0.173 local terms energy: -72.811812 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -0.942 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -397.628643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628643 (E_RNA) where: Base-Base interactions energy: -274.443 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.009 local terms energy: -123.176830 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -388.429493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.429493 (E_RNA) where: Base-Base interactions energy: -260.300 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.001 local terms energy: -128.129278 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -376.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.173572 (E_RNA) where: Base-Base interactions energy: -254.977 where: short stacking energy: -114.879 Base-Backbone interact. energy: -0.391 local terms energy: -120.805250 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -382.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.099390 (E_RNA) where: Base-Base interactions energy: -250.581 where: short stacking energy: -117.551 Base-Backbone interact. energy: -2.006 local terms energy: -129.512591 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -304.852008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.852008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.852008 (E_RNA) where: Base-Base interactions energy: -201.326 where: short stacking energy: -91.342 Base-Backbone interact. energy: -0.379 local terms energy: -103.147128 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -26.229 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: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -260.025483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.025483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.025483 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.806 local terms energy: -91.232877 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -165.565639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.565639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.565639 (E_RNA) where: Base-Base interactions energy: -86.132 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.094 local terms energy: -79.339326 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -131.665537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.665537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.665537 (E_RNA) where: Base-Base interactions energy: -52.079 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.265 local terms energy: -79.321659 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -122.238811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.238811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.238811 (E_RNA) where: Base-Base interactions energy: -47.970 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.083 local terms energy: -74.185804 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -112.410568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410568 (E_RNA) where: Base-Base interactions energy: -39.997 where: short stacking energy: -24.518 Base-Backbone interact. energy: 0.820 local terms energy: -73.234030 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -393.351152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.351152 (E_RNA) where: Base-Base interactions energy: -267.262 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.003 local terms energy: -126.086515 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -386.713860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713860 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -122.361 Base-Backbone interact. energy: 0.166 local terms energy: -119.201660 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -374.136659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.136659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.136659 (E_RNA) where: Base-Base interactions energy: -255.787 where: short stacking energy: -109.490 Base-Backbone interact. energy: 0.137 local terms energy: -118.487094 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -31.389 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -375.218708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.218708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.218708 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -108.903 Base-Backbone interact. energy: -0.027 local terms energy: -119.448513 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -30.609 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: 119 Temperature: 1.100000 Total energy: -311.354370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.354370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.354370 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -81.915 Base-Backbone interact. energy: -1.244 local terms energy: -111.612797 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -268.369419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.369419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.369419 (E_RNA) where: Base-Base interactions energy: -165.145 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.809 local terms energy: -102.415458 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -176.074973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.074973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.074973 (E_RNA) where: Base-Base interactions energy: -96.383 where: short stacking energy: -47.803 Base-Backbone interact. energy: -0.252 local terms energy: -79.439711 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -115.528438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.528438 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -34.840 Base-Backbone interact. energy: -0.550 local terms energy: -74.848673 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -128.039804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.039804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.039804 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.194 local terms energy: -74.572642 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -114.331146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.331146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.331146 (E_RNA) where: Base-Base interactions energy: -44.541 where: short stacking energy: -34.900 Base-Backbone interact. energy: 0.136 local terms energy: -69.926064 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -395.309114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.309114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.309114 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.001 local terms energy: -126.839619 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -393.458771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.458771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.458771 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -120.529 Base-Backbone interact. energy: -0.044 local terms energy: -131.190416 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -371.914729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.914729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.914729 (E_RNA) where: Base-Base interactions energy: -253.789 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.006 local terms energy: -118.119065 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -367.752187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.752187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.752187 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.099 local terms energy: -115.786116 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -301.085730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.085730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.085730 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -78.549 Base-Backbone interact. energy: 0.066 local terms energy: -95.087118 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -19.360 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -256.453031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.453031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.453031 (E_RNA) where: Base-Base interactions energy: -160.220 where: short stacking energy: -72.182 Base-Backbone interact. energy: 0.639 local terms energy: -96.871948 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -196.351483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.351483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.351483 (E_RNA) where: Base-Base interactions energy: -113.586 where: short stacking energy: -61.858 Base-Backbone interact. energy: -0.151 local terms energy: -82.613875 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -15.637 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -119.451907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.451907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.451907 (E_RNA) where: Base-Base interactions energy: -52.586 where: short stacking energy: -32.413 Base-Backbone interact. energy: -0.374 local terms energy: -66.491660 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -0.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -117.421270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.421270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.421270 (E_RNA) where: Base-Base interactions energy: -42.333 where: short stacking energy: -42.333 Base-Backbone interact. energy: -0.619 local terms energy: -74.468647 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -10.599 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -106.695997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695997 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -26.179 Base-Backbone interact. energy: -0.832 local terms energy: -65.339747 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -392.776782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.776782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.776782 (E_RNA) where: Base-Base interactions energy: -263.826 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.001 local terms energy: -128.950103 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -383.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411703 (E_RNA) where: Base-Base interactions energy: -260.042 where: short stacking energy: -119.006 Base-Backbone interact. energy: -1.048 local terms energy: -122.320953 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -376.921357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921357 (E_RNA) where: Base-Base interactions energy: -260.679 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.046 local terms energy: -116.195663 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -362.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.665949 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -101.706 Base-Backbone interact. energy: -0.243 local terms energy: -114.454670 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -31.313 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -289.648703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.648703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.648703 (E_RNA) where: Base-Base interactions energy: -190.440 where: short stacking energy: -74.437 Base-Backbone interact. energy: -0.557 local terms energy: -98.652559 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -265.924739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.924739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.924739 (E_RNA) where: Base-Base interactions energy: -164.980 where: short stacking energy: -81.772 Base-Backbone interact. energy: -0.588 local terms energy: -100.356742 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -22.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -212.103098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.103098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103098 (E_RNA) where: Base-Base interactions energy: -119.014 where: short stacking energy: -53.097 Base-Backbone interact. energy: -0.102 local terms energy: -92.986622 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -121.657633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.657633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.657633 (E_RNA) where: Base-Base interactions energy: -44.176 where: short stacking energy: -32.611 Base-Backbone interact. energy: -0.514 local terms energy: -76.968332 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.356 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: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -114.612230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.612230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.612230 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -43.196 Base-Backbone interact. energy: -0.798 local terms energy: -68.367270 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -4.332 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -125.375190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.375190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.375190 (E_RNA) where: Base-Base interactions energy: -45.793 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.282 local terms energy: -79.299385 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -392.105046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.105046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.105046 (E_RNA) where: Base-Base interactions energy: -270.306 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.002 local terms energy: -121.796611 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -377.064267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064267 (E_RNA) where: Base-Base interactions energy: -252.096 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.095 local terms energy: -124.872727 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -378.620592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.620592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.620592 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.260 local terms energy: -123.332125 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -367.235789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.235789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.235789 (E_RNA) where: Base-Base interactions energy: -250.198 where: short stacking energy: -106.026 Base-Backbone interact. energy: -0.018 local terms energy: -117.019871 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -19.823 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -306.384203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.384203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.384203 (E_RNA) where: Base-Base interactions energy: -198.753 where: short stacking energy: -87.427 Base-Backbone interact. energy: 2.100 local terms energy: -109.730903 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -250.886565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.886565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.886565 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.187 local terms energy: -103.547094 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -248.574346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.574346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.574346 (E_RNA) where: Base-Base interactions energy: -163.427 where: short stacking energy: -73.943 Base-Backbone interact. energy: -1.125 local terms energy: -84.022975 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -17.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -137.858016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.858016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.858016 (E_RNA) where: Base-Base interactions energy: -51.559 where: short stacking energy: -33.393 Base-Backbone interact. energy: -0.702 local terms energy: -85.596805 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -128.002367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.002367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.002367 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -49.186 Base-Backbone interact. energy: -0.128 local terms energy: -76.579286 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -105.805754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.805754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805754 (E_RNA) where: Base-Base interactions energy: -37.968 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.762 local terms energy: -67.075268 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -386.276704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.276704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.276704 (E_RNA) where: Base-Base interactions energy: -258.261 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.008 local terms energy: -128.007714 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -380.758719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758719 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.161 local terms energy: -116.973639 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -379.264898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264898 (E_RNA) where: Base-Base interactions energy: -258.289 where: short stacking energy: -120.524 Base-Backbone interact. energy: -1.491 local terms energy: -119.485724 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -365.654950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.654950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.654950 (E_RNA) where: Base-Base interactions energy: -256.708 where: short stacking energy: -109.241 Base-Backbone interact. energy: -0.018 local terms energy: -108.928590 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -9.888 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: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -298.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.685742 (E_RNA) where: Base-Base interactions energy: -197.837 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.137 local terms energy: -100.711612 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -269.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482753 (E_RNA) where: Base-Base interactions energy: -167.327 where: short stacking energy: -81.596 Base-Backbone interact. energy: -0.314 local terms energy: -101.841270 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -263.128596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.128596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.128596 (E_RNA) where: Base-Base interactions energy: -162.474 where: short stacking energy: -74.220 Base-Backbone interact. energy: -0.160 local terms energy: -100.495004 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -128.831323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831323 (E_RNA) where: Base-Base interactions energy: -48.534 where: short stacking energy: -42.221 Base-Backbone interact. energy: -0.048 local terms energy: -80.249632 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -113.574407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.574407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.574407 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -35.336 Base-Backbone interact. energy: -1.056 local terms energy: -63.723223 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: 3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -127.826610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.826610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.826610 (E_RNA) where: Base-Base interactions energy: -46.364 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.411 local terms energy: -81.051667 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -7.795 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: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -399.006756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.006756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.006756 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -119.915 Base-Backbone interact. energy: -1.665 local terms energy: -129.579329 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -384.417958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.417958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.417958 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -115.638 Base-Backbone interact. energy: -0.196 local terms energy: -129.028033 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -18.030 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -373.161622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.161622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.161622 (E_RNA) where: Base-Base interactions energy: -248.773 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.040 local terms energy: -124.349070 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -372.894313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.894313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.894313 (E_RNA) where: Base-Base interactions energy: -256.542 where: short stacking energy: -111.614 Base-Backbone interact. energy: 0.883 local terms energy: -117.235511 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -20.494 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: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -315.719798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.719798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.719798 (E_RNA) where: Base-Base interactions energy: -202.560 where: short stacking energy: -90.337 Base-Backbone interact. energy: -0.234 local terms energy: -112.925243 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -238.003524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.003524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.003524 (E_RNA) where: Base-Base interactions energy: -147.733 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.104 local terms energy: -90.166283 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -16.518 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -259.462326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.462326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.462326 (E_RNA) where: Base-Base interactions energy: -176.236 where: short stacking energy: -83.261 Base-Backbone interact. energy: 4.297 local terms energy: -87.523137 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -139.658758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.658758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.658758 (E_RNA) where: Base-Base interactions energy: -58.116 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.096 local terms energy: -81.446650 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -121.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.951020 (E_RNA) where: Base-Base interactions energy: -46.310 where: short stacking energy: -43.651 Base-Backbone interact. energy: 0.644 local terms energy: -76.285618 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -11.110 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -117.309086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.309086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.309086 (E_RNA) where: Base-Base interactions energy: -43.483 where: short stacking energy: -34.957 Base-Backbone interact. energy: 1.042 local terms energy: -74.867439 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -6.485 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -387.699632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.699632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.699632 (E_RNA) where: Base-Base interactions energy: -256.777 where: short stacking energy: -122.162 Base-Backbone interact. energy: -0.066 local terms energy: -130.857228 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.511 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -385.535525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535525 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.118 local terms energy: -126.076966 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -366.750188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.750188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.750188 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -100.234 Base-Backbone interact. energy: -0.005 local terms energy: -125.323118 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -373.196334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196334 (E_RNA) where: Base-Base interactions energy: -248.691 where: short stacking energy: -115.100 Base-Backbone interact. energy: -0.293 local terms energy: -124.211509 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -17.442 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -335.454185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.454185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.454185 (E_RNA) where: Base-Base interactions energy: -222.967 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.132 local terms energy: -112.355431 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -15.705 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: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -269.178291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.178291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.178291 (E_RNA) where: Base-Base interactions energy: -165.949 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.385 local terms energy: -102.844500 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -240.095722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.095722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.095722 (E_RNA) where: Base-Base interactions energy: -154.666 where: short stacking energy: -65.888 Base-Backbone interact. energy: -1.740 local terms energy: -83.689271 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -14.944 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -133.793938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.793938 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -34.375 Base-Backbone interact. energy: -1.550 local terms energy: -72.306136 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -4.163 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: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -120.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.776405 (E_RNA) where: Base-Base interactions energy: -45.313 where: short stacking energy: -31.759 Base-Backbone interact. energy: -1.200 local terms energy: -74.263301 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -98.965830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.965830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.965830 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.203 local terms energy: -62.666477 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.970 tors. eta vs tors. theta energy: 1.207 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: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -393.611700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.611700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.611700 (E_RNA) where: Base-Base interactions energy: -268.206 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.000 local terms energy: -125.404781 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.297 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: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -376.577359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.577359 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.042 local terms energy: -117.733584 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -16.512 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: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -371.513304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.513304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.513304 (E_RNA) where: Base-Base interactions energy: -259.192 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.384 local terms energy: -111.936989 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -376.056136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.056136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.056136 (E_RNA) where: Base-Base interactions energy: -246.561 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.206 local terms energy: -129.289210 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -17.808 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -275.842900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.842900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.842900 (E_RNA) where: Base-Base interactions energy: -180.321 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.245 local terms energy: -95.277402 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -25.716 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -316.836207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.836207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.836207 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -78.506 Base-Backbone interact. energy: -0.422 local terms energy: -102.620027 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -25.189 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: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -227.572965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.572965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.572965 (E_RNA) where: Base-Base interactions energy: -132.727 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.100 local terms energy: -94.745701 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -18.543 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: 126 Temperature: 1.250000 Total energy: -117.736731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.736731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.736731 (E_RNA) where: Base-Base interactions energy: -43.268 where: short stacking energy: -41.104 Base-Backbone interact. energy: -0.506 local terms energy: -73.962783 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: 2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -122.980613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.980613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.980613 (E_RNA) where: Base-Base interactions energy: -45.579 where: short stacking energy: -32.688 Base-Backbone interact. energy: -0.423 local terms energy: -76.978682 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.380 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -117.789216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789216 (E_RNA) where: Base-Base interactions energy: -47.573 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.824 local terms energy: -69.391704 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -388.829101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829101 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.031 local terms energy: -125.306228 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -378.652975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.652975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.652975 (E_RNA) where: Base-Base interactions energy: -257.819 where: short stacking energy: -112.735 Base-Backbone interact. energy: -0.014 local terms energy: -120.819775 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -374.319341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.319341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.319341 (E_RNA) where: Base-Base interactions energy: -246.057 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.750 local terms energy: -127.512223 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.305 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -371.007250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.007250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.007250 (E_RNA) where: Base-Base interactions energy: -253.733 where: short stacking energy: -111.432 Base-Backbone interact. energy: -0.353 local terms energy: -116.920901 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -17.939 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: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -283.849870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.849870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.849870 (E_RNA) where: Base-Base interactions energy: -187.266 where: short stacking energy: -94.334 Base-Backbone interact. energy: -1.005 local terms energy: -95.578534 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -319.489245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.489245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.489245 (E_RNA) where: Base-Base interactions energy: -211.301 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.096 local terms energy: -108.091622 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -240.582913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.582913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.582913 (E_RNA) where: Base-Base interactions energy: -157.673 where: short stacking energy: -68.817 Base-Backbone interact. energy: -0.222 local terms energy: -82.688073 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -112.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.629109 (E_RNA) where: Base-Base interactions energy: -39.735 where: short stacking energy: -38.960 Base-Backbone interact. energy: -0.311 local terms energy: -72.583439 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -105.028333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.028333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.028333 (E_RNA) where: Base-Base interactions energy: -35.660 where: short stacking energy: -26.211 Base-Backbone interact. energy: -1.013 local terms energy: -68.354562 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -9.784 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: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -124.919464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.919464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.919464 (E_RNA) where: Base-Base interactions energy: -44.391 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.851 local terms energy: -79.676573 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -393.410082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410082 (E_RNA) where: Base-Base interactions energy: -265.642 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.743 local terms energy: -127.024747 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.125 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: 128 Temperature: 0.950000 Total energy: -377.069106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.069106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.069106 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -109.083 Base-Backbone interact. energy: -0.680 local terms energy: -116.991354 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -385.094531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.094531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094531 (E_RNA) where: Base-Base interactions energy: -267.648 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.349 local terms energy: -117.097944 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -369.331808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.331808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.331808 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.170 local terms energy: -121.008299 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -326.561919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.561919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.561919 (E_RNA) where: Base-Base interactions energy: -223.853 where: short stacking energy: -93.780 Base-Backbone interact. energy: -0.377 local terms energy: -102.331987 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -288.413799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.413799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.413799 (E_RNA) where: Base-Base interactions energy: -185.704 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.594 local terms energy: -102.116573 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -229.064421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.064421 (E_RNA) where: Base-Base interactions energy: -136.524 where: short stacking energy: -62.795 Base-Backbone interact. energy: -0.230 local terms energy: -92.310166 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -11.062 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -137.440030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.440030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.440030 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.774 local terms energy: -73.402488 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -116.592236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.592236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.592236 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.072 local terms energy: -73.129257 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -103.271813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.271813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.271813 (E_RNA) where: Base-Base interactions energy: -32.577 where: short stacking energy: -22.780 Base-Backbone interact. energy: -1.363 local terms energy: -69.331712 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -388.549318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.549318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.549318 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -114.115 Base-Backbone interact. energy: 1.162 local terms energy: -123.038622 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -21.334 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -393.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.947240 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.593 local terms energy: -127.433919 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.932 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -373.312431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312431 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.389 local terms energy: -115.607722 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -367.465190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465190 (E_RNA) where: Base-Base interactions energy: -242.726 where: short stacking energy: -112.361 Base-Backbone interact. energy: -0.049 local terms energy: -124.689946 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -326.657615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657615 (E_RNA) where: Base-Base interactions energy: -224.053 where: short stacking energy: -95.061 Base-Backbone interact. energy: -0.633 local terms energy: -101.970876 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -29.212 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: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -263.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.419594 (E_RNA) where: Base-Base interactions energy: -170.364 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.186 local terms energy: -92.869866 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.805 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: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -230.815724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.815724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.815724 (E_RNA) where: Base-Base interactions energy: -136.466 where: short stacking energy: -65.982 Base-Backbone interact. energy: -1.231 local terms energy: -93.118107 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -121.351024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.351024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.351024 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.338 local terms energy: -83.763696 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -121.374737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.374737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.374737 (E_RNA) where: Base-Base interactions energy: -47.649 where: short stacking energy: -47.448 Base-Backbone interact. energy: 0.672 local terms energy: -74.398650 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -126.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.602615 (E_RNA) where: Base-Base interactions energy: -47.788 where: short stacking energy: -48.021 Base-Backbone interact. energy: -0.135 local terms energy: -78.679878 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -12.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -395.791500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.791500 (E_RNA) where: Base-Base interactions energy: -274.277 where: short stacking energy: -120.849 Base-Backbone interact. energy: -1.554 local terms energy: -119.961004 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -385.769081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.769081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.769081 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -115.727 Base-Backbone interact. energy: 0.065 local terms energy: -124.700272 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -18.024 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: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -378.470214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.470214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.470214 (E_RNA) where: Base-Base interactions energy: -255.827 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.001 local terms energy: -122.642179 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -18.357 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -365.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661325 (E_RNA) where: Base-Base interactions energy: -253.498 where: short stacking energy: -114.173 Base-Backbone interact. energy: -0.023 local terms energy: -112.139844 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -13.581 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -314.261642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.261642 (E_RNA) where: Base-Base interactions energy: -211.581 where: short stacking energy: -84.261 Base-Backbone interact. energy: -0.326 local terms energy: -102.353901 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -288.875760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.875760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.875760 (E_RNA) where: Base-Base interactions energy: -186.764 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.540 local terms energy: -101.572054 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -235.121020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.121020 (E_RNA) where: Base-Base interactions energy: -141.429 where: short stacking energy: -61.206 Base-Backbone interact. energy: -0.475 local terms energy: -93.217552 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -117.928113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.928113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.928113 (E_RNA) where: Base-Base interactions energy: -44.242 where: short stacking energy: -44.242 Base-Backbone interact. energy: -0.238 local terms energy: -73.448123 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -118.626157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.626157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.626157 (E_RNA) where: Base-Base interactions energy: -41.371 where: short stacking energy: -32.574 Base-Backbone interact. energy: -0.563 local terms energy: -76.691496 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -10.428 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -110.184849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.184849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.184849 (E_RNA) where: Base-Base interactions energy: -51.944 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.400 local terms energy: -57.840076 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -395.829165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.829165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.829165 (E_RNA) where: Base-Base interactions energy: -268.266 where: short stacking energy: -128.792 Base-Backbone interact. energy: -0.018 local terms energy: -127.545908 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -386.743728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.743728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.743728 (E_RNA) where: Base-Base interactions energy: -255.103 where: short stacking energy: -117.228 Base-Backbone interact. energy: -0.265 local terms energy: -131.374980 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -372.303571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.303571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303571 (E_RNA) where: Base-Base interactions energy: -252.731 where: short stacking energy: -114.530 Base-Backbone interact. energy: -0.263 local terms energy: -119.309367 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -365.512925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.512925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.512925 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -123.741 Base-Backbone interact. energy: -0.001 local terms energy: -112.658176 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -293.999221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999221 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.006 local terms energy: -108.129428 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -270.694106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.694106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.694106 (E_RNA) where: Base-Base interactions energy: -163.553 where: short stacking energy: -79.426 Base-Backbone interact. energy: 0.727 local terms energy: -107.868283 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.669 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -216.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.093374 (E_RNA) where: Base-Base interactions energy: -140.508 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.245 local terms energy: -75.339859 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -9.240 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -126.634148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.634148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.634148 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -35.972 Base-Backbone interact. energy: -0.157 local terms energy: -84.100281 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -117.306734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.306734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.306734 (E_RNA) where: Base-Base interactions energy: -32.878 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.199 local terms energy: -84.230248 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -6.945 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -118.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.486894 (E_RNA) where: Base-Base interactions energy: -56.784 where: short stacking energy: -30.948 Base-Backbone interact. energy: -1.234 local terms energy: -60.469443 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -390.839785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.839785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.839785 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.195 local terms energy: -127.642367 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -385.752918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.752918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.752918 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.805 local terms energy: -124.432921 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -363.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.444038 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -106.961 Base-Backbone interact. energy: 0.487 local terms energy: -122.109450 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -19.641 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -369.636204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636204 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -105.814 Base-Backbone interact. energy: -0.000 local terms energy: -127.849777 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -302.423192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.423192 (E_RNA) where: Base-Base interactions energy: -196.533 where: short stacking energy: -77.331 Base-Backbone interact. energy: -1.395 local terms energy: -104.495560 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -22.971 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: 132 Temperature: 1.150000 Total energy: -265.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.315476 (E_RNA) where: Base-Base interactions energy: -175.724 where: short stacking energy: -83.645 Base-Backbone interact. energy: -0.040 local terms energy: -89.551659 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -209.018258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.018258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.018258 (E_RNA) where: Base-Base interactions energy: -125.918 where: short stacking energy: -56.498 Base-Backbone interact. energy: 1.503 local terms energy: -84.603674 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -137.277881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.277881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.277881 (E_RNA) where: Base-Base interactions energy: -64.200 where: short stacking energy: -44.078 Base-Backbone interact. energy: -0.356 local terms energy: -72.721136 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -149.551824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.551824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.551824 (E_RNA) where: Base-Base interactions energy: -75.667 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.145 local terms energy: -73.740101 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -4.762 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: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -110.090110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.090110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.090110 (E_RNA) where: Base-Base interactions energy: -34.860 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.317 local terms energy: -74.913782 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -3.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -388.771732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771732 (E_RNA) where: Base-Base interactions energy: -264.561 where: short stacking energy: -117.995 Base-Backbone interact. energy: -0.797 local terms energy: -123.413270 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -18.141 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -381.265562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.265562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265562 (E_RNA) where: Base-Base interactions energy: -258.542 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.001 local terms energy: -122.722703 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -379.926912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.926912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.926912 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -119.986 Base-Backbone interact. energy: -0.014 local terms energy: -129.400077 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.377 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -376.134252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.134252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134252 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -117.461 Base-Backbone interact. energy: -0.044 local terms energy: -120.724861 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -307.915911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.915911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.915911 (E_RNA) where: Base-Base interactions energy: -206.649 where: short stacking energy: -85.413 Base-Backbone interact. energy: -0.172 local terms energy: -101.094865 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -268.955961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.955961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.955961 (E_RNA) where: Base-Base interactions energy: -177.274 where: short stacking energy: -88.564 Base-Backbone interact. energy: -0.052 local terms energy: -91.630323 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -209.637306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.637306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.637306 (E_RNA) where: Base-Base interactions energy: -128.218 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.675 local terms energy: -80.744424 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -125.592569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.592569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.592569 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -29.565 Base-Backbone interact. energy: -0.438 local terms energy: -80.223139 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.955 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: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -125.422622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.422622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.422622 (E_RNA) where: Base-Base interactions energy: -58.760 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.270 local terms energy: -66.393252 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -99.608270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.608270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.608270 (E_RNA) where: Base-Base interactions energy: -35.161 where: short stacking energy: -31.900 Base-Backbone interact. energy: -0.095 local terms energy: -64.352314 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -393.148959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.148959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.148959 (E_RNA) where: Base-Base interactions energy: -267.266 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.003 local terms energy: -125.879605 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -379.312308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312308 (E_RNA) where: Base-Base interactions energy: -254.734 where: short stacking energy: -115.732 Base-Backbone interact. energy: -0.101 local terms energy: -124.477772 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -33.867 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -369.354470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.354470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.354470 (E_RNA) where: Base-Base interactions energy: -252.508 where: short stacking energy: -112.288 Base-Backbone interact. energy: -0.002 local terms energy: -116.844565 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.447 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -376.396129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.396129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396129 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.033 local terms energy: -124.457480 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -309.226643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.226643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.226643 (E_RNA) where: Base-Base interactions energy: -212.068 where: short stacking energy: -81.381 Base-Backbone interact. energy: -1.028 local terms energy: -96.130667 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -279.002678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.002678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.002678 (E_RNA) where: Base-Base interactions energy: -175.404 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.018 local terms energy: -103.581103 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -15.217 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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -259.981404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.981404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.981404 (E_RNA) where: Base-Base interactions energy: -176.379 where: short stacking energy: -68.916 Base-Backbone interact. energy: 1.827 local terms energy: -85.428952 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -134.511809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.511809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.511809 (E_RNA) where: Base-Base interactions energy: -59.464 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.925 local terms energy: -74.122881 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -112.660756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.660756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.660756 (E_RNA) where: Base-Base interactions energy: -52.693 where: short stacking energy: -37.348 Base-Backbone interact. energy: 0.627 local terms energy: -60.594229 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -117.840292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.840292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.840292 (E_RNA) where: Base-Base interactions energy: -42.804 where: short stacking energy: -41.820 Base-Backbone interact. energy: 2.092 local terms energy: -77.127824 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -10.101 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -390.257706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.257706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.257706 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -119.559 Base-Backbone interact. energy: -0.632 local terms energy: -123.288360 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -383.716225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716225 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -110.215 Base-Backbone interact. energy: 0.006 local terms energy: -125.977939 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -14.466 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: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -372.274588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274588 (E_RNA) where: Base-Base interactions energy: -258.596 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.569 local terms energy: -113.109810 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.863 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -377.900921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.900921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.900921 (E_RNA) where: Base-Base interactions energy: -253.050 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.011 local terms energy: -124.839989 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -330.621117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.621117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.621117 (E_RNA) where: Base-Base interactions energy: -231.880 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.617 local terms energy: -98.123999 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -301.699377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.699377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.699377 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -87.334 Base-Backbone interact. energy: 2.341 local terms energy: -106.092445 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -13.817 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: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -259.299963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299963 (E_RNA) where: Base-Base interactions energy: -163.845 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.617 local terms energy: -94.837938 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -13.432 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -119.281451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.281451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281451 (E_RNA) where: Base-Base interactions energy: -46.509 where: short stacking energy: -42.908 Base-Backbone interact. energy: 0.094 local terms energy: -72.866259 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -129.534832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.534832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.534832 (E_RNA) where: Base-Base interactions energy: -53.129 where: short stacking energy: -31.727 Base-Backbone interact. energy: -0.410 local terms energy: -75.995455 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -6.196 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -104.850541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.850541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850541 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -45.220 Base-Backbone interact. energy: -1.075 local terms energy: -58.555114 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -387.088003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.088003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.088003 (E_RNA) where: Base-Base interactions energy: -256.073 where: short stacking energy: -113.250 Base-Backbone interact. energy: -0.907 local terms energy: -130.107934 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -390.336042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.336042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.336042 (E_RNA) where: Base-Base interactions energy: -252.580 where: short stacking energy: -111.303 Base-Backbone interact. energy: -2.214 local terms energy: -135.542246 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -383.091878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091878 (E_RNA) where: Base-Base interactions energy: -263.723 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.745 local terms energy: -118.623967 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -33.024 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: 136 Temperature: 1.050000 Total energy: -363.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.669905 (E_RNA) where: Base-Base interactions energy: -246.319 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.074 local terms energy: -117.276700 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -327.598172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.598172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.598172 (E_RNA) where: Base-Base interactions energy: -208.333 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.741 local terms energy: -118.524020 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -255.876166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.876166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.876166 (E_RNA) where: Base-Base interactions energy: -165.692 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.217 local terms energy: -89.967022 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -251.203330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.203330 (E_RNA) where: Base-Base interactions energy: -159.003 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.287 local terms energy: -91.913679 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -121.956442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.956442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.956442 (E_RNA) where: Base-Base interactions energy: -48.941 where: short stacking energy: -36.102 Base-Backbone interact. energy: -0.338 local terms energy: -72.677537 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -104.398619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.398619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398619 (E_RNA) where: Base-Base interactions energy: -30.329 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.358 local terms energy: -73.711517 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -106.566709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.566709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.566709 (E_RNA) where: Base-Base interactions energy: -39.310 where: short stacking energy: -26.560 Base-Backbone interact. energy: -0.055 local terms energy: -67.201064 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.964507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.964507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.964507 (E_RNA) where: Base-Base interactions energy: -271.398 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.826 local terms energy: -123.740459 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -396.011918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011918 (E_RNA) where: Base-Base interactions energy: -276.090 where: short stacking energy: -123.918 Base-Backbone interact. energy: -0.121 local terms energy: -119.800174 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -378.165363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.165363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.165363 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -108.739 Base-Backbone interact. energy: -0.183 local terms energy: -124.247694 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -364.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.394705 (E_RNA) where: Base-Base interactions energy: -247.928 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.157 local terms energy: -116.310638 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -318.200487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200487 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -85.909 Base-Backbone interact. energy: 1.441 local terms energy: -106.423677 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -28.868 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -292.584568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.584568 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -83.836 Base-Backbone interact. energy: -1.006 local terms energy: -98.352213 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -256.704676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.704676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.704676 (E_RNA) where: Base-Base interactions energy: -160.772 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.266 local terms energy: -95.666063 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -127.283921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.283921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.283921 (E_RNA) where: Base-Base interactions energy: -48.824 where: short stacking energy: -45.856 Base-Backbone interact. energy: 0.164 local terms energy: -78.624409 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -114.295148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.295148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.295148 (E_RNA) where: Base-Base interactions energy: -49.696 where: short stacking energy: -46.721 Base-Backbone interact. energy: -0.311 local terms energy: -64.287616 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -0.410 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: 137 Temperature: 1.350000 Total energy: -115.607704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.607704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.607704 (E_RNA) where: Base-Base interactions energy: -40.773 where: short stacking energy: -31.265 Base-Backbone interact. energy: -0.092 local terms energy: -74.742781 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -5.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -395.134779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.134779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.134779 (E_RNA) where: Base-Base interactions energy: -268.369 where: short stacking energy: -119.366 Base-Backbone interact. energy: -0.029 local terms energy: -126.737277 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -20.242 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: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -378.615156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615156 (E_RNA) where: Base-Base interactions energy: -260.444 where: short stacking energy: -120.973 Base-Backbone interact. energy: -0.659 local terms energy: -117.511864 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -34.169 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -371.574915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.574915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.574915 (E_RNA) where: Base-Base interactions energy: -250.184 where: short stacking energy: -104.241 Base-Backbone interact. energy: -0.640 local terms energy: -120.751283 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.268 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -358.427704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.427704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.427704 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -102.086 Base-Backbone interact. energy: -0.617 local terms energy: -106.243066 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -27.525 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -294.821153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.821153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.821153 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -84.892 Base-Backbone interact. energy: -1.112 local terms energy: -110.559747 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -309.980322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.980322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.980322 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -94.283 Base-Backbone interact. energy: 0.946 local terms energy: -91.657992 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -264.406404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.406404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.406404 (E_RNA) where: Base-Base interactions energy: -178.408 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.454 local terms energy: -85.543899 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -122.040911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.040911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.040911 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -30.357 Base-Backbone interact. energy: -0.095 local terms energy: -90.153238 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -10.287 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: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -116.167423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.167423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.167423 (E_RNA) where: Base-Base interactions energy: -42.644 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.024 local terms energy: -73.498891 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -6.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -105.927412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.927412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.927412 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -33.856 Base-Backbone interact. energy: -0.332 local terms energy: -61.963302 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: 2.121 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: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -402.301815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.301815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.301815 (E_RNA) where: Base-Base interactions energy: -276.752 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.649 local terms energy: -124.899987 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -376.826682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.826682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826682 (E_RNA) where: Base-Base interactions energy: -254.998 where: short stacking energy: -113.951 Base-Backbone interact. energy: -0.515 local terms energy: -121.313793 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -388.787163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787163 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.010 local terms energy: -130.265407 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -36.301 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: 139 Temperature: 1.050000 Total energy: -376.802558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.802558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.802558 (E_RNA) where: Base-Base interactions energy: -262.401 where: short stacking energy: -116.085 Base-Backbone interact. energy: -2.376 local terms energy: -112.025376 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -303.705250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705250 (E_RNA) where: Base-Base interactions energy: -206.955 where: short stacking energy: -81.817 Base-Backbone interact. energy: -1.399 local terms energy: -95.350993 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -20.057 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -293.089908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.089908 (E_RNA) where: Base-Base interactions energy: -180.022 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.605 local terms energy: -112.462530 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -252.630337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.630337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.630337 (E_RNA) where: Base-Base interactions energy: -159.951 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.303 local terms energy: -92.376068 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -16.363 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: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -132.551664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.551664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.551664 (E_RNA) where: Base-Base interactions energy: -54.739 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.010 local terms energy: -77.802789 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.144094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.144094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.144094 (E_RNA) where: Base-Base interactions energy: -45.634 where: short stacking energy: -38.818 Base-Backbone interact. energy: 0.085 local terms energy: -71.595693 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -110.567183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.567183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.567183 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.424 local terms energy: -73.280255 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: 2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -396.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295823 (E_RNA) where: Base-Base interactions energy: -266.375 where: short stacking energy: -107.435 Base-Backbone interact. energy: -1.230 local terms energy: -128.690875 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -391.756748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.756748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.756748 (E_RNA) where: Base-Base interactions energy: -267.590 where: short stacking energy: -120.056 Base-Backbone interact. energy: -0.936 local terms energy: -123.231055 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -21.062 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -368.618338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.618338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.618338 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -103.471 Base-Backbone interact. energy: -0.108 local terms energy: -118.141516 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -369.682512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682512 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -107.963 Base-Backbone interact. energy: -0.723 local terms energy: -120.780809 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -306.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.058531 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -90.936 Base-Backbone interact. energy: -0.581 local terms energy: -104.436944 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -279.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243502 (E_RNA) where: Base-Base interactions energy: -189.815 where: short stacking energy: -69.651 Base-Backbone interact. energy: -0.531 local terms energy: -88.898153 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -239.540633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.540633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.540633 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.439 local terms energy: -91.284384 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -17.116 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -124.126374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.126374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.126374 (E_RNA) where: Base-Base interactions energy: -47.478 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.313 local terms energy: -76.334907 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -116.297357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.297357 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -37.055 Base-Backbone interact. energy: -0.588 local terms energy: -73.535320 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -105.572517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.572517 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -30.852 Base-Backbone interact. energy: 2.019 local terms energy: -69.829487 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -396.191678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.191678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191678 (E_RNA) where: Base-Base interactions energy: -271.593 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.002 local terms energy: -124.596894 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -19.236 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -382.497297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.497297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.497297 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.001 local terms energy: -124.564124 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -389.455610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.455610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.455610 (E_RNA) where: Base-Base interactions energy: -268.215 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.020 local terms energy: -121.220783 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -312.249333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.249333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.249333 (E_RNA) where: Base-Base interactions energy: -206.655 where: short stacking energy: -93.159 Base-Backbone interact. energy: -0.956 local terms energy: -104.638242 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -370.753733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.753733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.753733 (E_RNA) where: Base-Base interactions energy: -252.588 where: short stacking energy: -118.081 Base-Backbone interact. energy: -0.445 local terms energy: -117.720747 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -284.818503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.818503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.818503 (E_RNA) where: Base-Base interactions energy: -192.554 where: short stacking energy: -79.962 Base-Backbone interact. energy: 0.542 local terms energy: -92.805748 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -22.148 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: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -250.154007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.154007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.154007 (E_RNA) where: Base-Base interactions energy: -149.319 where: short stacking energy: -74.121 Base-Backbone interact. energy: 1.808 local terms energy: -102.643337 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -127.698134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.698134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.698134 (E_RNA) where: Base-Base interactions energy: -45.688 where: short stacking energy: -37.057 Base-Backbone interact. energy: -0.476 local terms energy: -81.534940 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -113.092859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.092859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.092859 (E_RNA) where: Base-Base interactions energy: -46.627 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.964 local terms energy: -65.502185 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -105.926647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926647 (E_RNA) where: Base-Base interactions energy: -27.627 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.214 local terms energy: -78.085858 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -390.744652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.744652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.744652 (E_RNA) where: Base-Base interactions energy: -268.880 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.546 local terms energy: -121.319200 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -383.560403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560403 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -113.980 Base-Backbone interact. energy: -0.056 local terms energy: -117.256634 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -32.915 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -383.951960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.951960 (E_RNA) where: Base-Base interactions energy: -266.643 where: short stacking energy: -113.238 Base-Backbone interact. energy: -0.336 local terms energy: -116.973335 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -309.585031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.585031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.585031 (E_RNA) where: Base-Base interactions energy: -208.504 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.590 local terms energy: -100.491011 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -363.212994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.212994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.212994 (E_RNA) where: Base-Base interactions energy: -248.159 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.270 local terms energy: -114.783849 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -268.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.096110 (E_RNA) where: Base-Base interactions energy: -168.819 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.353 local terms energy: -98.923652 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -14.524 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: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -260.466314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.466314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.466314 (E_RNA) where: Base-Base interactions energy: -164.579 where: short stacking energy: -78.012 Base-Backbone interact. energy: -1.045 local terms energy: -94.842755 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -19.154 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: 142 Temperature: 1.250000 Total energy: -119.447630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.447630 (E_RNA) where: Base-Base interactions energy: -34.625 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.496 local terms energy: -84.326342 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -127.843990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.843990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.843990 (E_RNA) where: Base-Base interactions energy: -44.069 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.400 local terms energy: -83.374782 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -7.578 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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -106.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211532 (E_RNA) where: Base-Base interactions energy: -39.730 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.171 local terms energy: -66.311175 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -3.976 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -395.798730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.798730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.798730 (E_RNA) where: Base-Base interactions energy: -271.886 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.460 local terms energy: -123.451902 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -389.508516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.508516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.508516 (E_RNA) where: Base-Base interactions energy: -258.830 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.075 local terms energy: -130.603084 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.162 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: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -375.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.655194 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.008 local terms energy: -124.039043 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -363.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145955 (E_RNA) where: Base-Base interactions energy: -241.795 where: short stacking energy: -104.715 Base-Backbone interact. energy: -0.650 local terms energy: -120.701256 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -312.946918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.946918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.946918 (E_RNA) where: Base-Base interactions energy: -211.652 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.137 local terms energy: -101.157675 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -273.789869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.789869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.789869 (E_RNA) where: Base-Base interactions energy: -178.470 where: short stacking energy: -88.345 Base-Backbone interact. energy: 2.113 local terms energy: -97.433100 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -24.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -272.300552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.300552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.300552 (E_RNA) where: Base-Base interactions energy: -169.578 where: short stacking energy: -79.894 Base-Backbone interact. energy: -0.114 local terms energy: -102.608190 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -23.950 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -120.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.590131 (E_RNA) where: Base-Base interactions energy: -37.628 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.055 local terms energy: -82.907446 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -125.820281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.820281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.820281 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.555 local terms energy: -69.394108 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -104.507614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.507614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.507614 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -34.724 Base-Backbone interact. energy: -0.157 local terms energy: -66.441614 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -387.647401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.647401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.647401 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.005 local terms energy: -122.516903 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -34.833 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: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -384.633581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.633581 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.020 local terms energy: -124.667532 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.351 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -371.499752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.499752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.499752 (E_RNA) where: Base-Base interactions energy: -254.966 where: short stacking energy: -104.693 Base-Backbone interact. energy: -0.388 local terms energy: -116.146439 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -14.247 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: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -370.216501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.216501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.216501 (E_RNA) where: Base-Base interactions energy: -253.614 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.394 local terms energy: -116.208725 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -263.073923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.073923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.073923 (E_RNA) where: Base-Base interactions energy: -161.546 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.264 local terms energy: -101.264724 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -298.325555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.325555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.325555 (E_RNA) where: Base-Base interactions energy: -194.272 where: short stacking energy: -76.269 Base-Backbone interact. energy: 0.178 local terms energy: -104.231897 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -18.416 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -263.973512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.973512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.973512 (E_RNA) where: Base-Base interactions energy: -174.368 where: short stacking energy: -76.778 Base-Backbone interact. energy: -0.539 local terms energy: -89.065895 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -130.904885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.904885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.904885 (E_RNA) where: Base-Base interactions energy: -44.287 where: short stacking energy: -38.519 Base-Backbone interact. energy: -0.118 local terms energy: -86.500592 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -121.620997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.620997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.620997 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.083 local terms energy: -78.128360 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -155.808405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.808405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.808405 (E_RNA) where: Base-Base interactions energy: -80.671 where: short stacking energy: -49.075 Base-Backbone interact. energy: 0.748 local terms energy: -75.885485 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -9.147 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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -390.047007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.047007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.047007 (E_RNA) where: Base-Base interactions energy: -260.674 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.138 local terms energy: -129.234873 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -378.209183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.209183 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.001 local terms energy: -116.927314 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -375.861802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.861802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.861802 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -113.438 Base-Backbone interact. energy: -0.623 local terms energy: -124.955870 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -298.663032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.663032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.663032 (E_RNA) where: Base-Base interactions energy: -184.508 where: short stacking energy: -91.325 Base-Backbone interact. energy: -1.011 local terms energy: -113.144040 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -363.793344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793344 (E_RNA) where: Base-Base interactions energy: -245.463 where: short stacking energy: -103.834 Base-Backbone interact. energy: -0.112 local terms energy: -118.218039 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -313.510218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.510218 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.892 local terms energy: -106.752071 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -12.161 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -220.897376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.897376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897376 (E_RNA) where: Base-Base interactions energy: -136.721 where: short stacking energy: -67.295 Base-Backbone interact. energy: 0.448 local terms energy: -84.623936 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -13.118 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: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -116.468534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468534 (E_RNA) where: Base-Base interactions energy: -49.499 where: short stacking energy: -44.396 Base-Backbone interact. energy: 1.638 local terms energy: -68.607381 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.246 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -117.542188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.542188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.542188 (E_RNA) where: Base-Base interactions energy: -38.103 where: short stacking energy: -31.392 Base-Backbone interact. energy: -0.250 local terms energy: -79.189655 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -158.086784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.086784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.086784 (E_RNA) where: Base-Base interactions energy: -82.564 where: short stacking energy: -38.570 Base-Backbone interact. energy: 1.828 local terms energy: -77.350510 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -389.377153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.377153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.377153 (E_RNA) where: Base-Base interactions energy: -270.017 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.285 local terms energy: -119.074603 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -384.433571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.433571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.433571 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.476 local terms energy: -131.429419 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.051 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: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -370.453296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453296 (E_RNA) where: Base-Base interactions energy: -251.583 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.009 local terms energy: -118.861315 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -272.676832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.676832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.676832 (E_RNA) where: Base-Base interactions energy: -175.686 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.566 local terms energy: -96.424759 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -368.036588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.036588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.036588 (E_RNA) where: Base-Base interactions energy: -248.116 where: short stacking energy: -100.539 Base-Backbone interact. energy: -0.832 local terms energy: -119.088620 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -323.760742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.760742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.760742 (E_RNA) where: Base-Base interactions energy: -212.021 where: short stacking energy: -99.515 Base-Backbone interact. energy: -0.006 local terms energy: -111.733093 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -256.567490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.567490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.567490 (E_RNA) where: Base-Base interactions energy: -174.277 where: short stacking energy: -78.060 Base-Backbone interact. energy: -0.491 local terms energy: -81.799457 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -24.111 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: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -119.926395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926395 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -43.773 Base-Backbone interact. energy: 0.243 local terms energy: -74.274253 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -149.211020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.211020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.211020 (E_RNA) where: Base-Base interactions energy: -67.625 where: short stacking energy: -34.772 Base-Backbone interact. energy: -2.420 local terms energy: -79.166260 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -114.627728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.627728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.627728 (E_RNA) where: Base-Base interactions energy: -48.901 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.397 local terms energy: -65.329810 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: 1.491 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -382.308031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.308031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.308031 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -108.456 Base-Backbone interact. energy: -0.529 local terms energy: -127.822697 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -384.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.525911 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -122.118 Base-Backbone interact. energy: -0.015 local terms energy: -120.559719 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -36.044 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: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -391.267399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.267399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267399 (E_RNA) where: Base-Base interactions energy: -269.801 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.298 local terms energy: -121.168157 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -376.196952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.196952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.196952 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.495 local terms energy: -120.574996 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.406 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -285.502489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.502489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.502489 (E_RNA) where: Base-Base interactions energy: -185.028 where: short stacking energy: -91.767 Base-Backbone interact. energy: -0.643 local terms energy: -99.831817 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.364 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: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -268.168103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.168103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.168103 (E_RNA) where: Base-Base interactions energy: -169.270 where: short stacking energy: -78.204 Base-Backbone interact. energy: 0.103 local terms energy: -99.000755 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -18.295 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -305.864557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.864557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.864557 (E_RNA) where: Base-Base interactions energy: -202.974 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.300 local terms energy: -102.590502 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -125.037406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.037406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.037406 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.092 local terms energy: -71.753597 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -116.305647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.305647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.305647 (E_RNA) where: Base-Base interactions energy: -43.091 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.103 local terms energy: -73.111160 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -99.416635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.416635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.416635 (E_RNA) where: Base-Base interactions energy: -36.547 where: short stacking energy: -31.826 Base-Backbone interact. energy: 2.409 local terms energy: -65.278627 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -2.123 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -384.732590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732590 (E_RNA) where: Base-Base interactions energy: -257.672 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.428 local terms energy: -126.632227 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -381.408459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408459 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -116.379 Base-Backbone interact. energy: -1.324 local terms energy: -125.073168 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -14.374 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: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -377.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.621908 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.719 local terms energy: -122.889004 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -373.522530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.522530 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.002 local terms energy: -117.016877 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -271.558723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.558723 (E_RNA) where: Base-Base interactions energy: -175.663 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.270 local terms energy: -95.625729 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -260.895427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.895427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.895427 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -80.414 Base-Backbone interact. energy: -0.070 local terms energy: -93.144981 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -19.593 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: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -285.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.767941 (E_RNA) where: Base-Base interactions energy: -184.524 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.007 local terms energy: -101.236740 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -130.885576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.885576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.885576 (E_RNA) where: Base-Base interactions energy: -69.594 where: short stacking energy: -37.573 Base-Backbone interact. energy: -0.201 local terms energy: -61.091355 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -0.200 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -111.926248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.926248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.926248 (E_RNA) where: Base-Base interactions energy: -42.935 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.080 local terms energy: -68.911044 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -108.311312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.311312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.311312 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -41.486 Base-Backbone interact. energy: 0.152 local terms energy: -65.482169 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -388.776316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.776316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.776316 (E_RNA) where: Base-Base interactions energy: -260.052 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.025 local terms energy: -128.700012 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -383.314509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.314509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.314509 (E_RNA) where: Base-Base interactions energy: -264.630 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.096 local terms energy: -118.589066 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -383.893095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.893095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.893095 (E_RNA) where: Base-Base interactions energy: -261.166 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.687 local terms energy: -122.039657 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -367.298449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.298449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.298449 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.124 local terms energy: -121.019238 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -271.327564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.327564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.327564 (E_RNA) where: Base-Base interactions energy: -184.052 where: short stacking energy: -78.381 Base-Backbone interact. energy: 0.432 local terms energy: -87.707502 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -261.218723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.218723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.218723 (E_RNA) where: Base-Base interactions energy: -157.035 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.455 local terms energy: -103.728747 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -232.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.409531 (E_RNA) where: Base-Base interactions energy: -140.754 where: short stacking energy: -63.126 Base-Backbone interact. energy: -0.449 local terms energy: -91.206700 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.429454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.429454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.429454 (E_RNA) where: Base-Base interactions energy: -41.168 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.410 local terms energy: -77.851745 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -110.682426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.682426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.682426 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -34.434 Base-Backbone interact. energy: -0.912 local terms energy: -70.209548 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -101.340076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.340076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.340076 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -25.212 Base-Backbone interact. energy: -0.591 local terms energy: -68.031787 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -4.342 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -390.868713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.868713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.868713 (E_RNA) where: Base-Base interactions energy: -269.329 where: short stacking energy: -119.662 Base-Backbone interact. energy: -0.204 local terms energy: -121.335626 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -36.486 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -382.219963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.219963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.219963 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.001 local terms energy: -123.840714 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.924 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -381.601625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.601625 (E_RNA) where: Base-Base interactions energy: -265.106 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.787 local terms energy: -115.708218 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -369.998492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.998492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.998492 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -121.644 Base-Backbone interact. energy: 0.772 local terms energy: -119.264710 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -263.250865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.250865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.250865 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -70.384 Base-Backbone interact. energy: -0.355 local terms energy: -109.537377 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -252.362956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362956 (E_RNA) where: Base-Base interactions energy: -156.779 where: short stacking energy: -79.022 Base-Backbone interact. energy: -0.402 local terms energy: -95.182724 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -20.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -242.092249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.092249 (E_RNA) where: Base-Base interactions energy: -144.486 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.267 local terms energy: -97.338993 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -18.799 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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -139.178530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178530 (E_RNA) where: Base-Base interactions energy: -58.165 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.425 local terms energy: -80.587846 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -8.095 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -122.265978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.265978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.265978 (E_RNA) where: Base-Base interactions energy: -54.588 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.182 local terms energy: -67.496180 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 1.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -100.254844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.254844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.254844 (E_RNA) where: Base-Base interactions energy: -40.207 where: short stacking energy: -39.503 Base-Backbone interact. energy: 0.627 local terms energy: -60.675038 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -8.974 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -387.879709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879709 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.141 local terms energy: -119.360141 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -381.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.568884 (E_RNA) where: Base-Base interactions energy: -256.047 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.125 local terms energy: -125.396758 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -372.574225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.574225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574225 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.324 local terms energy: -113.886375 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -366.861732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.861732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.861732 (E_RNA) where: Base-Base interactions energy: -243.483 where: short stacking energy: -110.315 Base-Backbone interact. energy: -0.317 local terms energy: -123.062038 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.107 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -306.910746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.910746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.910746 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -96.317 Base-Backbone interact. energy: -0.056 local terms energy: -107.291591 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -26.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -291.322671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.322671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.322671 (E_RNA) where: Base-Base interactions energy: -188.288 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.390 local terms energy: -102.645306 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -243.671221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.671221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.671221 (E_RNA) where: Base-Base interactions energy: -158.402 where: short stacking energy: -66.405 Base-Backbone interact. energy: -1.346 local terms energy: -83.923448 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -126.686976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.686976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.686976 (E_RNA) where: Base-Base interactions energy: -55.805 where: short stacking energy: -43.922 Base-Backbone interact. energy: -0.105 local terms energy: -70.776804 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -124.767890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.767890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.767890 (E_RNA) where: Base-Base interactions energy: -44.136 where: short stacking energy: -41.040 Base-Backbone interact. energy: -0.442 local terms energy: -80.189805 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -106.022631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.022631 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.337 local terms energy: -66.536603 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: 2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -385.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.321381 (E_RNA) where: Base-Base interactions energy: -263.071 where: short stacking energy: -117.218 Base-Backbone interact. energy: -0.302 local terms energy: -121.947871 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -385.877296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.877296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.877296 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.041 local terms energy: -120.269648 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -16.599 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -380.056097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.056097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.056097 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -111.188 Base-Backbone interact. energy: -0.316 local terms energy: -121.128440 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -374.705776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.705776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.705776 (E_RNA) where: Base-Base interactions energy: -255.291 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.001 local terms energy: -119.413163 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.375 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -332.050550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.050550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.050550 (E_RNA) where: Base-Base interactions energy: -218.206 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.147 local terms energy: -113.697281 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -28.068 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -259.081941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.081941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.081941 (E_RNA) where: Base-Base interactions energy: -155.095 where: short stacking energy: -80.300 Base-Backbone interact. energy: -1.034 local terms energy: -102.953303 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -19.416 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -262.203705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.203705 (E_RNA) where: Base-Base interactions energy: -167.176 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.962 local terms energy: -94.066445 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -126.712113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.712113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.712113 (E_RNA) where: Base-Base interactions energy: -53.217 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.274 local terms energy: -73.221116 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -121.796718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796718 (E_RNA) where: Base-Base interactions energy: -47.341 where: short stacking energy: -39.594 Base-Backbone interact. energy: 0.907 local terms energy: -75.362333 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -120.989173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.989173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.989173 (E_RNA) where: Base-Base interactions energy: -54.436 where: short stacking energy: -30.129 Base-Backbone interact. energy: 0.697 local terms energy: -67.249834 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -386.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551193 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -118.213 Base-Backbone interact. energy: 0.007 local terms energy: -122.958459 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.710 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -382.037812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037812 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.055 local terms energy: -127.395421 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -387.817720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817720 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -120.935 Base-Backbone interact. energy: 0.322 local terms energy: -120.976878 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -372.307664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.307664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.307664 (E_RNA) where: Base-Base interactions energy: -255.988 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.698 local terms energy: -115.621191 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -333.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.031777 (E_RNA) where: Base-Base interactions energy: -232.176 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.735 local terms energy: -100.120695 where: bonds (distance) C4'-P energy: -10.068 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -287.311262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.311262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.311262 (E_RNA) where: Base-Base interactions energy: -180.130 where: short stacking energy: -93.180 Base-Backbone interact. energy: -0.010 local terms energy: -107.171274 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -239.841322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.841322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.841322 (E_RNA) where: Base-Base interactions energy: -160.665 where: short stacking energy: -72.700 Base-Backbone interact. energy: -0.202 local terms energy: -78.974522 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -125.301431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.301431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.301431 (E_RNA) where: Base-Base interactions energy: -48.185 where: short stacking energy: -34.968 Base-Backbone interact. energy: 0.126 local terms energy: -77.242248 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -118.841283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.841283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.841283 (E_RNA) where: Base-Base interactions energy: -39.466 where: short stacking energy: -37.504 Base-Backbone interact. energy: 0.233 local terms energy: -79.607917 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.448 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -97.373996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.373996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.373996 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.824 local terms energy: -62.428515 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: 4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -385.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.309618 (E_RNA) where: Base-Base interactions energy: -256.676 where: short stacking energy: -119.025 Base-Backbone interact. energy: -0.090 local terms energy: -128.543438 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -36.820 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: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -389.768795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.768795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.768795 (E_RNA) where: Base-Base interactions energy: -263.037 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.349 local terms energy: -126.382058 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -37.764 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -376.045408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.045408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.045408 (E_RNA) where: Base-Base interactions energy: -260.048 where: short stacking energy: -106.531 Base-Backbone interact. energy: -0.004 local terms energy: -115.994284 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -369.363014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.363014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.363014 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.217 local terms energy: -116.163138 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -309.720860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.720860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.720860 (E_RNA) where: Base-Base interactions energy: -210.774 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.505 local terms energy: -98.441497 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -288.820590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.820590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.820590 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -97.440 Base-Backbone interact. energy: 0.865 local terms energy: -103.888989 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -30.404 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: 154 Temperature: 1.200000 Total energy: -226.829468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829468 (E_RNA) where: Base-Base interactions energy: -133.309 where: short stacking energy: -63.531 Base-Backbone interact. energy: -0.045 local terms energy: -93.475909 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -128.019320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.019320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.019320 (E_RNA) where: Base-Base interactions energy: -61.488 where: short stacking energy: -41.609 Base-Backbone interact. energy: -0.344 local terms energy: -66.187812 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -129.411705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.411705 (E_RNA) where: Base-Base interactions energy: -49.136 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.073 local terms energy: -80.202525 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -104.325381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.325381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.325381 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.392 local terms energy: -60.431550 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -398.909313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.909313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.909313 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.826 local terms energy: -128.390163 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.343 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: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -385.401499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.401499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.401499 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.149 local terms energy: -126.113454 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -35.044 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -377.387238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387238 (E_RNA) where: Base-Base interactions energy: -253.546 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.048 local terms energy: -123.792869 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -376.080128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.080128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.080128 (E_RNA) where: Base-Base interactions energy: -252.256 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.767 local terms energy: -123.056873 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -304.372652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.372652 (E_RNA) where: Base-Base interactions energy: -204.215 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.615 local terms energy: -99.542246 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -10.455 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -277.785579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.785579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.785579 (E_RNA) where: Base-Base interactions energy: -178.531 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.167 local terms energy: -99.087361 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -223.868711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.868711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.868711 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.627 local terms energy: -83.877021 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -143.567430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.567430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.567430 (E_RNA) where: Base-Base interactions energy: -61.100 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.293 local terms energy: -82.175116 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -113.593958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.593958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.593958 (E_RNA) where: Base-Base interactions energy: -38.060 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.381 local terms energy: -75.152805 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -107.822002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.822002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.822002 (E_RNA) where: Base-Base interactions energy: -47.700 where: short stacking energy: -40.309 Base-Backbone interact. energy: 1.260 local terms energy: -61.381491 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -6.092 tors. eta vs tors. theta energy: 5.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -393.214482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.214482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.214482 (E_RNA) where: Base-Base interactions energy: -268.204 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.295 local terms energy: -124.715453 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -32.524 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: 156 Temperature: 0.950000 Total energy: -381.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.859523 (E_RNA) where: Base-Base interactions energy: -252.338 where: short stacking energy: -117.829 Base-Backbone interact. energy: 0.655 local terms energy: -130.176340 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -35.885 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: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -377.779840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.779840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.779840 (E_RNA) where: Base-Base interactions energy: -257.139 where: short stacking energy: -108.404 Base-Backbone interact. energy: -0.673 local terms energy: -119.967936 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -366.223592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.223592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.223592 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.058 local terms energy: -116.513869 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.566 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: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -308.044824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.044824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.044824 (E_RNA) where: Base-Base interactions energy: -197.470 where: short stacking energy: -86.806 Base-Backbone interact. energy: 3.854 local terms energy: -114.428773 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -269.448784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.448784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.448784 (E_RNA) where: Base-Base interactions energy: -167.729 where: short stacking energy: -76.951 Base-Backbone interact. energy: -1.023 local terms energy: -100.696804 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -138.871229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.871229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.871229 (E_RNA) where: Base-Base interactions energy: -50.663 where: short stacking energy: -39.721 Base-Backbone interact. energy: -0.408 local terms energy: -87.800644 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.793 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: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -239.103633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.103633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.103633 (E_RNA) where: Base-Base interactions energy: -156.395 where: short stacking energy: -72.004 Base-Backbone interact. energy: 0.271 local terms energy: -82.978926 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -112.205719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205719 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -40.052 Base-Backbone interact. energy: 2.437 local terms energy: -73.045746 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -107.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.181533 (E_RNA) where: Base-Base interactions energy: -28.254 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.979 local terms energy: -77.948439 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -404.702288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.702288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.702288 (E_RNA) where: Base-Base interactions energy: -276.946 where: short stacking energy: -125.389 Base-Backbone interact. energy: -0.001 local terms energy: -127.755296 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -381.962547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.962547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.962547 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -113.433 Base-Backbone interact. energy: -0.799 local terms energy: -115.490328 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -378.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315658 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -109.509 Base-Backbone interact. energy: -2.033 local terms energy: -124.625094 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.323 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -379.217539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.217539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.217539 (E_RNA) where: Base-Base interactions energy: -253.094 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.650 local terms energy: -125.473336 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -322.168643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.168643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.168643 (E_RNA) where: Base-Base interactions energy: -208.500 where: short stacking energy: -91.775 Base-Backbone interact. energy: -1.021 local terms energy: -112.647907 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -270.040304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.040304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.040304 (E_RNA) where: Base-Base interactions energy: -170.999 where: short stacking energy: -82.717 Base-Backbone interact. energy: -0.052 local terms energy: -98.989175 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -12.906 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: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -145.752623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.752623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.752623 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -44.743 Base-Backbone interact. energy: -1.617 local terms energy: -84.095872 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -235.686968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.686968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686968 (E_RNA) where: Base-Base interactions energy: -154.361 where: short stacking energy: -73.929 Base-Backbone interact. energy: 0.513 local terms energy: -81.838796 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.097 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -106.906002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.906002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.906002 (E_RNA) where: Base-Base interactions energy: -32.260 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.102 local terms energy: -74.543580 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -7.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -106.639825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639825 (E_RNA) where: Base-Base interactions energy: -40.034 where: short stacking energy: -33.265 Base-Backbone interact. energy: 0.709 local terms energy: -67.314695 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -1.750 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: 158 Temperature: 0.900000 Total energy: -400.806180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.806180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.806180 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -119.968 Base-Backbone interact. energy: -0.463 local terms energy: -121.537855 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -388.148632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.148632 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -122.194 Base-Backbone interact. energy: 0.362 local terms energy: -119.101680 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -385.734105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.734105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734105 (E_RNA) where: Base-Base interactions energy: -261.186 where: short stacking energy: -115.810 Base-Backbone interact. energy: -0.009 local terms energy: -124.538599 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.924 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -371.565118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565118 (E_RNA) where: Base-Base interactions energy: -253.797 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.106 local terms energy: -117.662091 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -14.869 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -325.300973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.300973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.300973 (E_RNA) where: Base-Base interactions energy: -213.592 where: short stacking energy: -97.054 Base-Backbone interact. energy: -0.422 local terms energy: -111.287331 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -31.889 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: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -257.808545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.808545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.808545 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -63.403 Base-Backbone interact. energy: -1.276 local terms energy: -106.920696 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -250.325388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.325388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.325388 (E_RNA) where: Base-Base interactions energy: -157.459 where: short stacking energy: -69.877 Base-Backbone interact. energy: -0.764 local terms energy: -92.102656 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -168.177393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.177393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.177393 (E_RNA) where: Base-Base interactions energy: -81.241 where: short stacking energy: -46.342 Base-Backbone interact. energy: -0.383 local terms energy: -86.553718 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -13.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -108.022732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.022732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.022732 (E_RNA) where: Base-Base interactions energy: -45.656 where: short stacking energy: -44.237 Base-Backbone interact. energy: 0.902 local terms energy: -63.268336 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -106.045054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.045054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045054 (E_RNA) where: Base-Base interactions energy: -42.984 where: short stacking energy: -29.512 Base-Backbone interact. energy: -0.509 local terms energy: -62.551746 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -395.089270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.089270 (E_RNA) where: Base-Base interactions energy: -267.928 where: short stacking energy: -113.631 Base-Backbone interact. energy: 0.265 local terms energy: -127.425823 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -377.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715207 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -112.679 Base-Backbone interact. energy: -1.546 local terms energy: -119.371889 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -372.692579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.692579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.692579 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.003 local terms energy: -118.621796 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -15.293 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -371.733345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733345 (E_RNA) where: Base-Base interactions energy: -255.410 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.226 local terms energy: -116.097137 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -331.982230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.982230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.982230 (E_RNA) where: Base-Base interactions energy: -233.987 where: short stacking energy: -88.541 Base-Backbone interact. energy: -1.154 local terms energy: -96.841648 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -28.110 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -270.553763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.553763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.553763 (E_RNA) where: Base-Base interactions energy: -186.415 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.099 local terms energy: -84.040061 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -20.351 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -273.937511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.937511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.937511 (E_RNA) where: Base-Base interactions energy: -167.079 where: short stacking energy: -82.504 Base-Backbone interact. energy: -0.379 local terms energy: -106.479789 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.867 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: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -114.250413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.250413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.250413 (E_RNA) where: Base-Base interactions energy: -34.432 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.043 local terms energy: -79.775494 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -7.806 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -135.102635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.102635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.102635 (E_RNA) where: Base-Base interactions energy: -70.320 where: short stacking energy: -50.623 Base-Backbone interact. energy: -0.460 local terms energy: -64.322765 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -10.070 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: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -100.320725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.320725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.320725 (E_RNA) where: Base-Base interactions energy: -35.174 where: short stacking energy: -30.674 Base-Backbone interact. energy: 1.808 local terms energy: -66.954278 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: 0.652 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: 160 Temperature: 0.900000 Total energy: -397.777660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.777660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.777660 (E_RNA) where: Base-Base interactions energy: -272.562 where: short stacking energy: -125.441 Base-Backbone interact. energy: -0.004 local terms energy: -125.211432 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -383.590489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590489 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.168 local terms energy: -121.362014 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -14.901 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -377.545065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.545065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.545065 (E_RNA) where: Base-Base interactions energy: -257.577 where: short stacking energy: -116.066 Base-Backbone interact. energy: -0.338 local terms energy: -119.630727 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.680 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -369.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.322795 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.706 local terms energy: -122.660497 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -309.114283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.114283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.114283 (E_RNA) where: Base-Base interactions energy: -207.491 where: short stacking energy: -99.113 Base-Backbone interact. energy: -0.037 local terms energy: -101.586763 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -279.966061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.966061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.966061 (E_RNA) where: Base-Base interactions energy: -184.827 where: short stacking energy: -62.502 Base-Backbone interact. energy: -1.540 local terms energy: -93.598896 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -272.940093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.940093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.940093 (E_RNA) where: Base-Base interactions energy: -190.488 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.561 local terms energy: -81.891444 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -27.243 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: 160 Temperature: 1.250000 Total energy: -175.048621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.048621 (E_RNA) where: Base-Base interactions energy: -89.119 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.792 local terms energy: -85.137033 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -12.708 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: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -100.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.482354 (E_RNA) where: Base-Base interactions energy: -25.739 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.099 local terms energy: -74.644526 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -108.952461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.952461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.952461 (E_RNA) where: Base-Base interactions energy: -39.198 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.125 local terms energy: -69.629416 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -383.434138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.434138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.434138 (E_RNA) where: Base-Base interactions energy: -265.544 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.007 local terms energy: -117.883390 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -378.134788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.134788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134788 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.006 local terms energy: -125.871595 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -378.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911313 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -111.472 Base-Backbone interact. energy: -1.119 local terms energy: -122.455219 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -373.316002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.316002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.316002 (E_RNA) where: Base-Base interactions energy: -250.804 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.255 local terms energy: -122.257557 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -299.486530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.486530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.486530 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.016 local terms energy: -109.818215 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -266.551004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.551004 (E_RNA) where: Base-Base interactions energy: -172.079 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.635 local terms energy: -93.837091 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -19.007 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: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -242.583888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.583888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.583888 (E_RNA) where: Base-Base interactions energy: -155.687 where: short stacking energy: -55.865 Base-Backbone interact. energy: -0.200 local terms energy: -86.696660 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -7.196 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -180.273817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.273817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.273817 (E_RNA) where: Base-Base interactions energy: -93.152 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.351 local terms energy: -86.770645 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -131.502947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.502947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.502947 (E_RNA) where: Base-Base interactions energy: -60.572 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.361 local terms energy: -70.569637 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -2.301 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -109.888338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.888338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.888338 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -34.221 Base-Backbone interact. energy: -0.109 local terms energy: -74.552412 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -5.465 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: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -397.748115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.748115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.748115 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.107 local terms energy: -131.448127 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -34.190 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -380.427533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.427533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.427533 (E_RNA) where: Base-Base interactions energy: -253.584 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.000 local terms energy: -126.843600 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -389.841740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.841740 (E_RNA) where: Base-Base interactions energy: -262.985 where: short stacking energy: -120.275 Base-Backbone interact. energy: -0.153 local terms energy: -126.703087 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -377.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.350684 (E_RNA) where: Base-Base interactions energy: -254.594 where: short stacking energy: -111.407 Base-Backbone interact. energy: -0.001 local terms energy: -122.755002 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -294.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.123019 (E_RNA) where: Base-Base interactions energy: -195.957 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.093 local terms energy: -98.073068 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -10.593 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -266.605180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.605180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.605180 (E_RNA) where: Base-Base interactions energy: -168.117 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.347 local terms energy: -98.141148 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -193.195482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.195482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.195482 (E_RNA) where: Base-Base interactions energy: -113.120 where: short stacking energy: -60.841 Base-Backbone interact. energy: 0.591 local terms energy: -80.666844 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -230.208432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.208432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.208432 (E_RNA) where: Base-Base interactions energy: -146.094 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.511 local terms energy: -83.603207 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -16.555 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: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -107.496388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496388 (E_RNA) where: Base-Base interactions energy: -38.268 where: short stacking energy: -38.268 Base-Backbone interact. energy: -0.962 local terms energy: -68.265889 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: 3.622 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -109.656254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.656254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.656254 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -24.009 Base-Backbone interact. energy: 0.837 local terms energy: -69.188810 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -9.194 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: 163 Temperature: 0.900000 Total energy: -393.947218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.947218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.947218 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.003 local terms energy: -123.169135 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -375.530445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.530445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.530445 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.878 local terms energy: -116.479982 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -379.548852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548852 (E_RNA) where: Base-Base interactions energy: -253.728 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.048 local terms energy: -125.772900 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -389.755063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.755063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.755063 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.016 local terms energy: -121.368160 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -18.506 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -310.180844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.180844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.180844 (E_RNA) where: Base-Base interactions energy: -195.812 where: short stacking energy: -94.485 Base-Backbone interact. energy: -0.103 local terms energy: -114.265661 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -27.603 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -284.958922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.958922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.958922 (E_RNA) where: Base-Base interactions energy: -186.283 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.202 local terms energy: -98.473673 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -21.328 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -196.412628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.412628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.412628 (E_RNA) where: Base-Base interactions energy: -106.613 where: short stacking energy: -50.184 Base-Backbone interact. energy: -0.410 local terms energy: -89.389875 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -10.249 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -262.255550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.255550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.255550 (E_RNA) where: Base-Base interactions energy: -172.744 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.599 local terms energy: -88.911935 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -112.908560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.908560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.908560 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.972 local terms energy: -71.081954 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -114.703831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.703831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.703831 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -42.827 Base-Backbone interact. energy: 2.328 local terms energy: -69.185801 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -4.003 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: 164 Temperature: 0.900000 Total energy: -401.821206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.821206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821206 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.501 local terms energy: -126.681855 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -386.512730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.512730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.512730 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -111.809 Base-Backbone interact. energy: -0.090 local terms energy: -123.210170 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -389.654964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.654964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654964 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.003 local terms energy: -124.811161 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -19.592 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: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -374.304688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.304688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.304688 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -119.552 Base-Backbone interact. energy: 0.762 local terms energy: -115.496135 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -310.318973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318973 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -92.771 Base-Backbone interact. energy: -0.105 local terms energy: -98.007508 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -31.215 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -253.877006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.877006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.877006 (E_RNA) where: Base-Base interactions energy: -160.242 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.246 local terms energy: -93.389705 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -22.445 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -273.340475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.340475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.340475 (E_RNA) where: Base-Base interactions energy: -176.993 where: short stacking energy: -64.774 Base-Backbone interact. energy: -0.103 local terms energy: -96.244306 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -204.888698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.888698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.888698 (E_RNA) where: Base-Base interactions energy: -125.029 where: short stacking energy: -55.791 Base-Backbone interact. energy: -0.129 local terms energy: -79.731335 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -122.089781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.089781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.089781 (E_RNA) where: Base-Base interactions energy: -52.827 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.560 local terms energy: -68.702455 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -2.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -110.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.946455 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.504 local terms energy: -73.053932 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -396.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.436900 (E_RNA) where: Base-Base interactions energy: -269.693 where: short stacking energy: -121.308 Base-Backbone interact. energy: -0.012 local terms energy: -126.731372 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -389.410831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.410831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.410831 (E_RNA) where: Base-Base interactions energy: -266.104 where: short stacking energy: -110.695 Base-Backbone interact. energy: -0.003 local terms energy: -123.304353 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.008 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -381.958552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.958552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.958552 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -117.409 Base-Backbone interact. energy: -0.002 local terms energy: -118.807513 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -366.700022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.700022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.700022 (E_RNA) where: Base-Base interactions energy: -253.805 where: short stacking energy: -110.876 Base-Backbone interact. energy: -0.049 local terms energy: -112.846046 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -16.436 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -326.667131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667131 (E_RNA) where: Base-Base interactions energy: -222.521 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.036 local terms energy: -104.110432 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -30.212 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: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -307.458521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.458521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.458521 (E_RNA) where: Base-Base interactions energy: -211.001 where: short stacking energy: -92.779 Base-Backbone interact. energy: -0.015 local terms energy: -96.441798 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -240.339669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.339669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.339669 (E_RNA) where: Base-Base interactions energy: -148.204 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.175 local terms energy: -91.960883 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -202.060445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.060445 (E_RNA) where: Base-Base interactions energy: -115.982 where: short stacking energy: -64.261 Base-Backbone interact. energy: -0.005 local terms energy: -86.073005 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -110.941652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.941652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.941652 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.129 local terms energy: -70.189350 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -1.968 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -104.560522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.560522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.560522 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.189 local terms energy: -70.303460 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: 1.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -384.310468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.310468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.310468 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -111.760 Base-Backbone interact. energy: -0.217 local terms energy: -128.136123 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -388.271393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271393 (E_RNA) where: Base-Base interactions energy: -262.032 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.074 local terms energy: -126.165849 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -377.896198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.896198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.896198 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.087 local terms energy: -120.909426 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -368.092111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092111 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -109.831 Base-Backbone interact. energy: 0.165 local terms energy: -110.452193 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -311.926837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.926837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.926837 (E_RNA) where: Base-Base interactions energy: -211.113 where: short stacking energy: -89.824 Base-Backbone interact. energy: -0.393 local terms energy: -100.421039 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -284.650624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.650624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.650624 (E_RNA) where: Base-Base interactions energy: -188.432 where: short stacking energy: -84.705 Base-Backbone interact. energy: 0.328 local terms energy: -96.547069 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -211.436744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.436744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.436744 (E_RNA) where: Base-Base interactions energy: -116.608 where: short stacking energy: -65.919 Base-Backbone interact. energy: -0.267 local terms energy: -94.561939 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -228.750806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.750806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.750806 (E_RNA) where: Base-Base interactions energy: -137.557 where: short stacking energy: -67.424 Base-Backbone interact. energy: 0.500 local terms energy: -91.693313 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -123.182789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.182789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.182789 (E_RNA) where: Base-Base interactions energy: -52.571 where: short stacking energy: -38.598 Base-Backbone interact. energy: -0.240 local terms energy: -70.372029 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -12.036 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -114.646611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.646611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.646611 (E_RNA) where: Base-Base interactions energy: -40.783 where: short stacking energy: -40.783 Base-Backbone interact. energy: -0.497 local terms energy: -73.366785 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -396.817441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.817441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.817441 (E_RNA) where: Base-Base interactions energy: -264.837 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.078 local terms energy: -131.901993 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -379.843196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.843196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.843196 (E_RNA) where: Base-Base interactions energy: -256.770 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.000 local terms energy: -123.072516 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -17.429 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -373.443894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.443894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.443894 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.239 local terms energy: -119.981835 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -363.394900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.394900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.394900 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -109.343 Base-Backbone interact. energy: -0.097 local terms energy: -107.616243 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -338.945998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.945998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.945998 (E_RNA) where: Base-Base interactions energy: -219.216 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.338 local terms energy: -119.391975 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -29.057 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: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -309.315505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.315505 (E_RNA) where: Base-Base interactions energy: -203.830 where: short stacking energy: -85.419 Base-Backbone interact. energy: -0.657 local terms energy: -104.829182 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -215.502654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.502654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.502654 (E_RNA) where: Base-Base interactions energy: -127.430 where: short stacking energy: -60.387 Base-Backbone interact. energy: -0.427 local terms energy: -87.645152 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -243.599441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.599441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.599441 (E_RNA) where: Base-Base interactions energy: -158.212 where: short stacking energy: -75.206 Base-Backbone interact. energy: -0.158 local terms energy: -85.229405 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -104.101756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.101756 (E_RNA) where: Base-Base interactions energy: -33.956 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.520 local terms energy: -69.625499 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -104.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.663824 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -41.131 Base-Backbone interact. energy: -0.417 local terms energy: -58.318535 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -8.456 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -386.274765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.274765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.274765 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -114.620 Base-Backbone interact. energy: -0.005 local terms energy: -127.177031 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -388.072221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.072221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.072221 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.094 local terms energy: -129.863244 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -382.073118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.073118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.073118 (E_RNA) where: Base-Base interactions energy: -264.046 where: short stacking energy: -114.824 Base-Backbone interact. energy: 0.712 local terms energy: -118.738831 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -371.225595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.225595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.225595 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.014 local terms energy: -121.883108 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -35.524 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: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -329.302545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.302545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.302545 (E_RNA) where: Base-Base interactions energy: -223.479 where: short stacking energy: -83.923 Base-Backbone interact. energy: -0.623 local terms energy: -105.201005 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -29.260 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: 168 Temperature: 1.150000 Total energy: -309.207438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.207438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.207438 (E_RNA) where: Base-Base interactions energy: -202.890 where: short stacking energy: -85.040 Base-Backbone interact. energy: -0.141 local terms energy: -106.175784 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -23.674 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -263.383042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.383042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.383042 (E_RNA) where: Base-Base interactions energy: -172.207 where: short stacking energy: -81.849 Base-Backbone interact. energy: -0.173 local terms energy: -91.002581 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -219.797650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.797650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.797650 (E_RNA) where: Base-Base interactions energy: -146.268 where: short stacking energy: -63.598 Base-Backbone interact. energy: 1.203 local terms energy: -74.732016 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -122.492283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.492283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.492283 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -40.228 Base-Backbone interact. energy: 0.071 local terms energy: -83.346094 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.371030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.371030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.371030 (E_RNA) where: Base-Base interactions energy: -35.709 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.983 local terms energy: -75.678715 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -6.939 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -390.762117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762117 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -115.495 Base-Backbone interact. energy: -1.427 local terms energy: -131.039395 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -387.984606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.984606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.984606 (E_RNA) where: Base-Base interactions energy: -260.780 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.013 local terms energy: -127.191191 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -20.125 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -378.403987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.403987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.403987 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -114.807 Base-Backbone interact. energy: -0.002 local terms energy: -110.381294 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -7.752 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: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -343.920677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.920677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.920677 (E_RNA) where: Base-Base interactions energy: -236.216 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.007 local terms energy: -107.697744 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.772 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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -358.026269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.026269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.026269 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -106.997 Base-Backbone interact. energy: -0.341 local terms energy: -111.531304 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -313.779672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.779672 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.177 local terms energy: -99.874061 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -23.981 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -253.818999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.818999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.818999 (E_RNA) where: Base-Base interactions energy: -158.259 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.278 local terms energy: -95.281603 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -193.000696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.000696 (E_RNA) where: Base-Base interactions energy: -120.708 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.492 local terms energy: -71.801013 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -112.940521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.940521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.940521 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -35.845 Base-Backbone interact. energy: -0.407 local terms energy: -70.579302 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -105.391853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391853 (E_RNA) where: Base-Base interactions energy: -35.045 where: short stacking energy: -35.045 Base-Backbone interact. energy: -0.123 local terms energy: -70.224189 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -396.011063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011063 (E_RNA) where: Base-Base interactions energy: -271.938 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.003 local terms energy: -124.070525 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -385.476488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.476488 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -113.187 Base-Backbone interact. energy: -0.421 local terms energy: -130.407890 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -369.231114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231114 (E_RNA) where: Base-Base interactions energy: -255.663 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.300 local terms energy: -113.268100 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -13.068 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -328.065059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.065059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.065059 (E_RNA) where: Base-Base interactions energy: -215.847 where: short stacking energy: -107.377 Base-Backbone interact. energy: -0.290 local terms energy: -111.928469 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -32.761 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -362.251851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.251851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.251851 (E_RNA) where: Base-Base interactions energy: -247.738 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.099 local terms energy: -114.415223 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -286.929651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.929651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.929651 (E_RNA) where: Base-Base interactions energy: -183.957 where: short stacking energy: -84.424 Base-Backbone interact. energy: -0.599 local terms energy: -102.374110 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -12.957 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -238.946505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.946505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.946505 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.049 local terms energy: -94.306421 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -19.401 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: 170 Temperature: 1.250000 Total energy: -194.733670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.733670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.733670 (E_RNA) where: Base-Base interactions energy: -113.365 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.875 local terms energy: -80.493571 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -127.298132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.298132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.298132 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -50.099 Base-Backbone interact. energy: -1.197 local terms energy: -72.683237 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -112.475006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.475006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.475006 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -35.104 Base-Backbone interact. energy: -0.040 local terms energy: -76.714108 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -403.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167307 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -122.218 Base-Backbone interact. energy: -0.241 local terms energy: -127.478405 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -34.188 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: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -380.237610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237610 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.102 local terms energy: -115.965055 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -37.171 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -387.012221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.012221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.012221 (E_RNA) where: Base-Base interactions energy: -269.103 where: short stacking energy: -121.623 Base-Backbone interact. energy: -0.852 local terms energy: -117.056997 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -358.869687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.869687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.869687 (E_RNA) where: Base-Base interactions energy: -238.070 where: short stacking energy: -104.413 Base-Backbone interact. energy: -0.114 local terms energy: -120.685750 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -335.437245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.437245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.437245 (E_RNA) where: Base-Base interactions energy: -217.577 where: short stacking energy: -94.449 Base-Backbone interact. energy: -0.002 local terms energy: -117.858517 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -295.639630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.639630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.639630 (E_RNA) where: Base-Base interactions energy: -196.672 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.696 local terms energy: -98.271229 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -25.058 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -232.299527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.299527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.299527 (E_RNA) where: Base-Base interactions energy: -152.170 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.306 local terms energy: -79.823451 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -191.296836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.296836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.296836 (E_RNA) where: Base-Base interactions energy: -104.238 where: short stacking energy: -49.479 Base-Backbone interact. energy: -0.608 local terms energy: -86.451050 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -117.037121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.037121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.037121 (E_RNA) where: Base-Base interactions energy: -40.296 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.194 local terms energy: -76.547088 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.556 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -114.910438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.910438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.910438 (E_RNA) where: Base-Base interactions energy: -41.039 where: short stacking energy: -39.687 Base-Backbone interact. energy: -0.196 local terms energy: -73.675486 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -397.772009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.772009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.772009 (E_RNA) where: Base-Base interactions energy: -269.895 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.305 local terms energy: -127.572068 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -387.110512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.110512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.110512 (E_RNA) where: Base-Base interactions energy: -264.696 where: short stacking energy: -117.717 Base-Backbone interact. energy: -1.557 local terms energy: -120.856614 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -383.378223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.378223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.378223 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.150 local terms energy: -120.662082 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -18.805 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -340.685345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.685345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.685345 (E_RNA) where: Base-Base interactions energy: -227.861 where: short stacking energy: -104.324 Base-Backbone interact. energy: -0.763 local terms energy: -112.061331 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -14.156 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -307.652679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.652679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.652679 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -90.789 Base-Backbone interact. energy: -1.190 local terms energy: -111.820857 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -294.295307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.295307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.295307 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -85.214 Base-Backbone interact. energy: -1.379 local terms energy: -93.000511 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -13.633 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: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -179.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.118025 (E_RNA) where: Base-Base interactions energy: -100.385 where: short stacking energy: -56.769 Base-Backbone interact. energy: -0.195 local terms energy: -78.537263 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -13.056 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: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -189.792958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.792958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.792958 (E_RNA) where: Base-Base interactions energy: -104.557 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.132 local terms energy: -85.104378 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -125.843386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.843386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.843386 (E_RNA) where: Base-Base interactions energy: -40.491 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.102 local terms energy: -85.250306 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -9.176 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -105.664284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.664284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.664284 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -25.733 Base-Backbone interact. energy: 4.577 local terms energy: -68.234444 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: 2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -394.659997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.659997 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.045 local terms energy: -127.265158 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -377.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720371 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.448 local terms energy: -125.771488 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.175 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -375.014637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.014637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014637 (E_RNA) where: Base-Base interactions energy: -260.164 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.674 local terms energy: -114.176536 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -365.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.972320 (E_RNA) where: Base-Base interactions energy: -244.428 where: short stacking energy: -102.955 Base-Backbone interact. energy: -0.104 local terms energy: -121.440805 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.753 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -305.894772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.894772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.894772 (E_RNA) where: Base-Base interactions energy: -202.555 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.582 local terms energy: -102.758610 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -304.241437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.241437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.241437 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -90.551 Base-Backbone interact. energy: -0.074 local terms energy: -94.303442 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -26.024 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: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -275.286593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.286593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.286593 (E_RNA) where: Base-Base interactions energy: -179.274 where: short stacking energy: -75.328 Base-Backbone interact. energy: -1.262 local terms energy: -94.750639 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -177.674988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.674988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.674988 (E_RNA) where: Base-Base interactions energy: -96.162 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.178 local terms energy: -81.334762 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -109.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.610308 (E_RNA) where: Base-Base interactions energy: -40.931 where: short stacking energy: -39.604 Base-Backbone interact. energy: -0.242 local terms energy: -68.437203 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -116.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.261204 (E_RNA) where: Base-Base interactions energy: -41.193 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.408 local terms energy: -74.660378 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.517959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.517959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.517959 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -114.424 Base-Backbone interact. energy: -0.591 local terms energy: -127.086763 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.213 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -391.365236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.365236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.365236 (E_RNA) where: Base-Base interactions energy: -267.228 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.007 local terms energy: -124.130129 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -374.932314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.932314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.932314 (E_RNA) where: Base-Base interactions energy: -255.596 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.042 local terms energy: -119.294935 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.402 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -334.542823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.542823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.542823 (E_RNA) where: Base-Base interactions energy: -221.844 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.062 local terms energy: -112.636926 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -292.056421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.056421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.056421 (E_RNA) where: Base-Base interactions energy: -196.190 where: short stacking energy: -89.918 Base-Backbone interact. energy: -1.149 local terms energy: -94.717207 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -293.010080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.010080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.010080 (E_RNA) where: Base-Base interactions energy: -197.150 where: short stacking energy: -76.528 Base-Backbone interact. energy: -1.746 local terms energy: -94.113788 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -308.303802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.303802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.303802 (E_RNA) where: Base-Base interactions energy: -207.776 where: short stacking energy: -87.687 Base-Backbone interact. energy: -1.148 local terms energy: -99.379475 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -137.655849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.655849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.655849 (E_RNA) where: Base-Base interactions energy: -71.818 where: short stacking energy: -40.771 Base-Backbone interact. energy: -0.701 local terms energy: -65.136092 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -10.167 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -120.714554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.714554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.714554 (E_RNA) where: Base-Base interactions energy: -46.585 where: short stacking energy: -46.585 Base-Backbone interact. energy: -0.121 local terms energy: -74.008948 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -101.737631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.737631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.737631 (E_RNA) where: Base-Base interactions energy: -33.142 where: short stacking energy: -23.098 Base-Backbone interact. energy: -0.608 local terms energy: -67.987854 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -390.063985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.063985 (E_RNA) where: Base-Base interactions energy: -263.817 where: short stacking energy: -122.293 Base-Backbone interact. energy: -2.298 local terms energy: -123.949181 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -373.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.155063 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -113.727 Base-Backbone interact. energy: -0.309 local terms energy: -119.190331 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -377.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028488 (E_RNA) where: Base-Base interactions energy: -255.923 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.234 local terms energy: -120.871360 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -336.032546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.032546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.032546 (E_RNA) where: Base-Base interactions energy: -224.677 where: short stacking energy: -99.338 Base-Backbone interact. energy: -0.032 local terms energy: -111.323687 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -29.006 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -303.671298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.671298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.671298 (E_RNA) where: Base-Base interactions energy: -196.502 where: short stacking energy: -79.865 Base-Backbone interact. energy: -1.913 local terms energy: -105.256528 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -305.439807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.439807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.439807 (E_RNA) where: Base-Base interactions energy: -198.487 where: short stacking energy: -89.555 Base-Backbone interact. energy: -0.329 local terms energy: -106.623547 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -286.051847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.051847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.051847 (E_RNA) where: Base-Base interactions energy: -191.028 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.268 local terms energy: -94.755453 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -131.693922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.693922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.693922 (E_RNA) where: Base-Base interactions energy: -47.353 where: short stacking energy: -37.532 Base-Backbone interact. energy: -0.163 local terms energy: -84.178002 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -117.501156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.501156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.501156 (E_RNA) where: Base-Base interactions energy: -39.010 where: short stacking energy: -32.842 Base-Backbone interact. energy: -0.545 local terms energy: -77.946141 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -1.181 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: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -101.675214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675214 (E_RNA) where: Base-Base interactions energy: -30.117 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.271 local terms energy: -71.287248 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -2.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -392.411781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.411781 (E_RNA) where: Base-Base interactions energy: -262.326 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.186 local terms energy: -129.900597 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -373.340343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.340343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.340343 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -111.990 Base-Backbone interact. energy: 0.875 local terms energy: -120.592477 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -366.513554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.513554 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.349 local terms energy: -112.388754 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -340.405951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.405951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.405951 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.626 local terms energy: -104.783210 where: bonds (distance) C4'-P energy: -11.877 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -318.833372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.833372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833372 (E_RNA) where: Base-Base interactions energy: -211.908 where: short stacking energy: -101.635 Base-Backbone interact. energy: 0.129 local terms energy: -107.053739 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -316.381991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.381991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.381991 (E_RNA) where: Base-Base interactions energy: -208.191 where: short stacking energy: -91.803 Base-Backbone interact. energy: 0.220 local terms energy: -108.410573 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -26.542 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -268.547532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.547532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.547532 (E_RNA) where: Base-Base interactions energy: -172.369 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.500 local terms energy: -95.677655 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -18.078 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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -119.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.608441 (E_RNA) where: Base-Base interactions energy: -46.400 where: short stacking energy: -44.681 Base-Backbone interact. energy: 0.687 local terms energy: -73.895820 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -5.813 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: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -107.775312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.775312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.775312 (E_RNA) where: Base-Base interactions energy: -44.654 where: short stacking energy: -36.266 Base-Backbone interact. energy: 0.425 local terms energy: -63.545772 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -4.310 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -100.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.294854 (E_RNA) where: Base-Base interactions energy: -38.195 where: short stacking energy: -29.485 Base-Backbone interact. energy: 1.380 local terms energy: -63.479293 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -382.584704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.584704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.584704 (E_RNA) where: Base-Base interactions energy: -257.870 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.043 local terms energy: -124.672001 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -19.880 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -374.846042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.846042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.846042 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.009 local terms energy: -123.620903 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -363.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.019291 (E_RNA) where: Base-Base interactions energy: -247.999 where: short stacking energy: -100.847 Base-Backbone interact. energy: -0.010 local terms energy: -115.010105 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -326.696952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696952 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -95.403 Base-Backbone interact. energy: -0.013 local terms energy: -114.984877 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -346.425021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.425021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.425021 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -102.710 Base-Backbone interact. energy: 0.309 local terms energy: -109.026367 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -299.068904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.068904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.068904 (E_RNA) where: Base-Base interactions energy: -211.291 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.445 local terms energy: -87.333143 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -19.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -261.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.085434 (E_RNA) where: Base-Base interactions energy: -171.578 where: short stacking energy: -70.887 Base-Backbone interact. energy: 0.094 local terms energy: -89.600591 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -113.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.531799 (E_RNA) where: Base-Base interactions energy: -37.629 where: short stacking energy: -22.141 Base-Backbone interact. energy: -0.559 local terms energy: -75.343762 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: 6.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -107.676339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.676339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.676339 (E_RNA) where: Base-Base interactions energy: -41.689 where: short stacking energy: -39.094 Base-Backbone interact. energy: -0.898 local terms energy: -65.089278 where: bonds (distance) C4'-P energy: -9.834 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -118.142921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.142921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.142921 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -40.674 Base-Backbone interact. energy: 1.521 local terms energy: -73.201693 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -397.200651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.200651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.200651 (E_RNA) where: Base-Base interactions energy: -270.886 where: short stacking energy: -126.683 Base-Backbone interact. energy: -0.161 local terms energy: -126.153383 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.817 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -371.281023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.281023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.281023 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -113.867 Base-Backbone interact. energy: -0.094 local terms energy: -122.331604 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -373.234785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.234785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.234785 (E_RNA) where: Base-Base interactions energy: -257.712 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.287 local terms energy: -115.235343 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -32.097 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -387.079602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.079602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.079602 (E_RNA) where: Base-Base interactions energy: -266.796 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.004 local terms energy: -120.279233 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -306.677062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.677062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.677062 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -88.638 Base-Backbone interact. energy: -0.044 local terms energy: -105.616181 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -27.494 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -309.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.160241 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.230 local terms energy: -97.806116 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -265.305915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.305915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.305915 (E_RNA) where: Base-Base interactions energy: -166.380 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.369 local terms energy: -98.557511 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -125.404002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.404002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.404002 (E_RNA) where: Base-Base interactions energy: -47.168 where: short stacking energy: -45.523 Base-Backbone interact. energy: -1.446 local terms energy: -76.789318 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -11.824 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -114.485693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.485693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.485693 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -36.952 Base-Backbone interact. energy: -0.447 local terms energy: -75.267176 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -5.343 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: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -101.331752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.331752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.331752 (E_RNA) where: Base-Base interactions energy: -35.195 where: short stacking energy: -27.048 Base-Backbone interact. energy: 2.097 local terms energy: -68.233093 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 3.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -395.324712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.324712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.324712 (E_RNA) where: Base-Base interactions energy: -263.526 where: short stacking energy: -120.329 Base-Backbone interact. energy: -0.239 local terms energy: -131.559279 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -391.832874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.832874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.832874 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.721 local terms energy: -130.055946 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -363.688653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.688653 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -109.249 Base-Backbone interact. energy: -0.093 local terms energy: -112.631580 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -33.627 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: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -371.649030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649030 (E_RNA) where: Base-Base interactions energy: -263.517 where: short stacking energy: -113.916 Base-Backbone interact. energy: -0.943 local terms energy: -107.188972 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -12.548 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -315.466535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.466535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.466535 (E_RNA) where: Base-Base interactions energy: -207.671 where: short stacking energy: -104.963 Base-Backbone interact. energy: -0.098 local terms energy: -107.697618 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -300.777505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.777505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.777505 (E_RNA) where: Base-Base interactions energy: -198.916 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.165 local terms energy: -101.697005 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -294.704057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.704057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.704057 (E_RNA) where: Base-Base interactions energy: -199.494 where: short stacking energy: -70.855 Base-Backbone interact. energy: -0.504 local terms energy: -94.705302 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -119.078642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.078642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.078642 (E_RNA) where: Base-Base interactions energy: -42.768 where: short stacking energy: -41.043 Base-Backbone interact. energy: 0.088 local terms energy: -76.398467 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -110.971284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.971284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.971284 (E_RNA) where: Base-Base interactions energy: -36.384 where: short stacking energy: -33.825 Base-Backbone interact. energy: -0.398 local terms energy: -74.188956 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -102.873164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873164 (E_RNA) where: Base-Base interactions energy: -35.897 where: short stacking energy: -35.847 Base-Backbone interact. energy: 0.357 local terms energy: -67.332868 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -2.697 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: 180 Temperature: 0.900000 Total energy: -400.871367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.871367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.871367 (E_RNA) where: Base-Base interactions energy: -270.967 where: short stacking energy: -120.698 Base-Backbone interact. energy: -2.281 local terms energy: -127.623076 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.385 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: 180 Temperature: 0.950000 Total energy: -388.321263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.321263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321263 (E_RNA) where: Base-Base interactions energy: -269.115 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.831 local terms energy: -118.375156 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -362.677367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677367 (E_RNA) where: Base-Base interactions energy: -250.771 where: short stacking energy: -112.714 Base-Backbone interact. energy: 0.266 local terms energy: -112.172633 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -367.321080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.321080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.321080 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.001 local terms energy: -110.505231 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -343.018745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.018745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.018745 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -95.076 Base-Backbone interact. energy: -0.891 local terms energy: -118.903220 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -262.821117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.821117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.821117 (E_RNA) where: Base-Base interactions energy: -167.496 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.782 local terms energy: -94.542966 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -25.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -308.358150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.358150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.358150 (E_RNA) where: Base-Base interactions energy: -215.602 where: short stacking energy: -95.498 Base-Backbone interact. energy: -0.048 local terms energy: -92.707692 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -115.787637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.787637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.787637 (E_RNA) where: Base-Base interactions energy: -45.583 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.122 local terms energy: -70.082177 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -117.178758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.178758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.178758 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -43.463 Base-Backbone interact. energy: 2.621 local terms energy: -75.708791 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -5.820 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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -95.350964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.350964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.350964 (E_RNA) where: Base-Base interactions energy: -23.311 where: short stacking energy: -21.966 Base-Backbone interact. energy: 0.362 local terms energy: -72.401985 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -395.298912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.298912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.298912 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -122.103 Base-Backbone interact. energy: -0.566 local terms energy: -123.611372 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -382.775955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.775955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.775955 (E_RNA) where: Base-Base interactions energy: -252.710 where: short stacking energy: -119.548 Base-Backbone interact. energy: -0.463 local terms energy: -129.603041 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.286 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -373.874391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874391 (E_RNA) where: Base-Base interactions energy: -250.284 where: short stacking energy: -108.469 Base-Backbone interact. energy: -0.003 local terms energy: -123.587493 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -364.918744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.918744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.918744 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.101 local terms energy: -118.734306 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -357.627842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.627842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.627842 (E_RNA) where: Base-Base interactions energy: -244.686 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.077 local terms energy: -112.864202 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -288.228154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.228154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.228154 (E_RNA) where: Base-Base interactions energy: -192.322 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.718 local terms energy: -95.188441 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -21.006 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: 181 Temperature: 1.200000 Total energy: -254.194777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194777 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -68.037 Base-Backbone interact. energy: -0.027 local terms energy: -107.690707 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -18.799 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: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -153.938906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.938906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.938906 (E_RNA) where: Base-Base interactions energy: -91.671 where: short stacking energy: -39.195 Base-Backbone interact. energy: -0.519 local terms energy: -61.748405 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -10.929 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -3.958 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -119.011270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.011270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.011270 (E_RNA) where: Base-Base interactions energy: -48.407 where: short stacking energy: -49.478 Base-Backbone interact. energy: -0.447 local terms energy: -70.157269 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -14.374 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -100.968529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.968529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.968529 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -36.784 Base-Backbone interact. energy: -1.166 local terms energy: -57.336233 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -395.600862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.600862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.600862 (E_RNA) where: Base-Base interactions energy: -272.168 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.065 local terms energy: -123.368466 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -387.680818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.680818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.680818 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -116.237 Base-Backbone interact. energy: -1.788 local terms energy: -121.727226 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -379.739259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.739259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739259 (E_RNA) where: Base-Base interactions energy: -262.259 where: short stacking energy: -119.763 Base-Backbone interact. energy: -0.661 local terms energy: -116.818915 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -360.429462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.429462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.429462 (E_RNA) where: Base-Base interactions energy: -237.944 where: short stacking energy: -102.378 Base-Backbone interact. energy: -0.102 local terms energy: -122.383157 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -19.392 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: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -357.553177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.553177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.553177 (E_RNA) where: Base-Base interactions energy: -253.196 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.172 local terms energy: -104.184876 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -31.563 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -294.773148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.773148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.773148 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.719 local terms energy: -94.399481 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -186.033049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.033049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.033049 (E_RNA) where: Base-Base interactions energy: -95.125 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.942 local terms energy: -89.965462 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -217.074636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.074636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.074636 (E_RNA) where: Base-Base interactions energy: -136.269 where: short stacking energy: -48.719 Base-Backbone interact. energy: -0.531 local terms energy: -80.274389 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -8.362 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: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -103.586209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.586209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.586209 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.174 local terms energy: -63.912869 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -102.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.144161 (E_RNA) where: Base-Base interactions energy: -38.398 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.434 local terms energy: -63.311780 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: 1.981 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: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -404.586459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.586459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.586459 (E_RNA) where: Base-Base interactions energy: -279.808 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.001 local terms energy: -124.776823 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -384.805245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.805245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.805245 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.430 local terms energy: -115.911379 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -392.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445273 (E_RNA) where: Base-Base interactions energy: -266.283 where: short stacking energy: -124.033 Base-Backbone interact. energy: -0.647 local terms energy: -125.515402 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -368.063806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.063806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.063806 (E_RNA) where: Base-Base interactions energy: -251.734 where: short stacking energy: -115.756 Base-Backbone interact. energy: -0.124 local terms energy: -116.205902 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -363.479364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.479364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.479364 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -104.019 Base-Backbone interact. energy: -0.634 local terms energy: -124.807629 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -304.859637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.859637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.859637 (E_RNA) where: Base-Base interactions energy: -198.630 where: short stacking energy: -81.247 Base-Backbone interact. energy: -0.077 local terms energy: -106.152050 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -192.958931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958931 (E_RNA) where: Base-Base interactions energy: -112.229 where: short stacking energy: -49.304 Base-Backbone interact. energy: -0.745 local terms energy: -79.985142 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -224.719461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.719461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.719461 (E_RNA) where: Base-Base interactions energy: -139.198 where: short stacking energy: -56.520 Base-Backbone interact. energy: -2.807 local terms energy: -82.714581 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -105.327871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.327871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.327871 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.605 local terms energy: -66.594306 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: 2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -109.635989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.635989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.635989 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -39.540 Base-Backbone interact. energy: 0.740 local terms energy: -66.174945 where: bonds (distance) C4'-P energy: -10.785 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -389.553589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.553589 (E_RNA) where: Base-Base interactions energy: -261.918 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.005 local terms energy: -127.630695 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -389.509762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509762 (E_RNA) where: Base-Base interactions energy: -259.748 where: short stacking energy: -117.085 Base-Backbone interact. energy: -0.006 local terms energy: -129.755392 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -32.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.364029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.364029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364029 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.024 local terms energy: -114.828686 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -31.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -364.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.999426 (E_RNA) where: Base-Base interactions energy: -243.826 where: short stacking energy: -104.386 Base-Backbone interact. energy: -0.084 local terms energy: -121.089465 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -374.872294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.872294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.872294 (E_RNA) where: Base-Base interactions energy: -250.864 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.077 local terms energy: -123.931142 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.876 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -281.967737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.967737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.967737 (E_RNA) where: Base-Base interactions energy: -191.639 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.125 local terms energy: -90.203719 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -16.867 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: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -236.922610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.922610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922610 (E_RNA) where: Base-Base interactions energy: -158.931 where: short stacking energy: -62.018 Base-Backbone interact. energy: 0.022 local terms energy: -78.013476 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -187.033171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.033171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.033171 (E_RNA) where: Base-Base interactions energy: -101.911 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.054 local terms energy: -85.068855 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -11.875 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: 184 Temperature: 1.300000 Total energy: -120.741536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.741536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.741536 (E_RNA) where: Base-Base interactions energy: -43.749 where: short stacking energy: -37.087 Base-Backbone interact. energy: -0.367 local terms energy: -76.625656 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -126.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.121549 (E_RNA) where: Base-Base interactions energy: -49.883 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.506 local terms energy: -75.731822 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -6.350 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -397.011116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.011116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.011116 (E_RNA) where: Base-Base interactions energy: -272.356 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.712 local terms energy: -123.942568 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -373.996771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.996771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.996771 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.617 local terms energy: -125.785504 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -381.721907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721907 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -112.416 Base-Backbone interact. energy: -0.412 local terms energy: -124.442738 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -33.288 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -367.456168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.456168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.456168 (E_RNA) where: Base-Base interactions energy: -257.113 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.004 local terms energy: -110.338437 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -358.973052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.973052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.973052 (E_RNA) where: Base-Base interactions energy: -246.805 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.050 local terms energy: -112.118948 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -296.467442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.467442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.467442 (E_RNA) where: Base-Base interactions energy: -188.704 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.124 local terms energy: -107.639193 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -218.373534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.373534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.373534 (E_RNA) where: Base-Base interactions energy: -130.053 where: short stacking energy: -68.286 Base-Backbone interact. energy: -0.803 local terms energy: -87.517365 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -184.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.807350 (E_RNA) where: Base-Base interactions energy: -107.165 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.168 local terms energy: -77.474803 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -10.576 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: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -103.327131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.327131 (E_RNA) where: Base-Base interactions energy: -41.681 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.625 local terms energy: -61.021720 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: 1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -108.675513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.675513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.675513 (E_RNA) where: Base-Base interactions energy: -30.201 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.167 local terms energy: -78.307557 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -396.633088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633088 (E_RNA) where: Base-Base interactions energy: -268.735 where: short stacking energy: -124.225 Base-Backbone interact. energy: 0.981 local terms energy: -128.879129 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -386.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.760611 (E_RNA) where: Base-Base interactions energy: -263.725 where: short stacking energy: -125.820 Base-Backbone interact. energy: -0.022 local terms energy: -123.014133 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -374.798884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.798884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.798884 (E_RNA) where: Base-Base interactions energy: -250.008 where: short stacking energy: -115.816 Base-Backbone interact. energy: -0.059 local terms energy: -124.731757 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -373.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.506418 (E_RNA) where: Base-Base interactions energy: -256.499 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.026 local terms energy: -116.981159 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -355.456383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.456383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.456383 (E_RNA) where: Base-Base interactions energy: -239.773 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.137 local terms energy: -115.545866 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -34.849 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -296.488878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.488878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.488878 (E_RNA) where: Base-Base interactions energy: -209.846 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.176 local terms energy: -86.466890 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -260.211037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.211037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.211037 (E_RNA) where: Base-Base interactions energy: -165.593 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.339 local terms energy: -94.278760 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -173.459004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.459004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.459004 (E_RNA) where: Base-Base interactions energy: -100.195 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.688 local terms energy: -72.576146 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -9.490 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -114.939123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.939123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.939123 (E_RNA) where: Base-Base interactions energy: -43.155 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.181 local terms energy: -71.603604 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -17.810 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: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -110.763872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.763872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.763872 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.434 local terms energy: -67.200913 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -2.752 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: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -392.325520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.325520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.325520 (E_RNA) where: Base-Base interactions energy: -266.683 where: short stacking energy: -114.513 Base-Backbone interact. energy: -0.504 local terms energy: -125.138617 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -378.963533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.963533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.963533 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.384 local terms energy: -128.463220 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -384.393881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.393881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.393881 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.626 local terms energy: -120.233926 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -362.893121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.893121 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -108.090 Base-Backbone interact. energy: -1.937 local terms energy: -114.019896 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -36.962 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -359.205798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.205798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.205798 (E_RNA) where: Base-Base interactions energy: -248.654 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.212 local terms energy: -110.339791 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -12.513 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: 187 Temperature: 1.150000 Total energy: -321.098672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.098672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.098672 (E_RNA) where: Base-Base interactions energy: -225.193 where: short stacking energy: -87.793 Base-Backbone interact. energy: 4.468 local terms energy: -100.373929 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -259.493459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.493459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.493459 (E_RNA) where: Base-Base interactions energy: -164.545 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.063 local terms energy: -94.885293 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -19.285 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: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -120.266416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266416 (E_RNA) where: Base-Base interactions energy: -50.662 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.223 local terms energy: -69.380795 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -116.327697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.327697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.327697 (E_RNA) where: Base-Base interactions energy: -50.118 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.065 local terms energy: -66.145388 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -9.975 flat angles P-C4'-P energy: 1.793 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -114.545667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.545667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.545667 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -34.040 Base-Backbone interact. energy: -0.178 local terms energy: -73.143750 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: 2.765 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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -393.464181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.464181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464181 (E_RNA) where: Base-Base interactions energy: -266.537 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.017 local terms energy: -126.910900 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -35.549 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -388.149106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.149106 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -119.777 Base-Backbone interact. energy: -0.012 local terms energy: -120.609132 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -384.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.379514 (E_RNA) where: Base-Base interactions energy: -259.285 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.002 local terms energy: -125.092623 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -369.867678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.867678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.867678 (E_RNA) where: Base-Base interactions energy: -252.777 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.083 local terms energy: -117.007910 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.966 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: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -360.875491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.875491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875491 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.001 local terms energy: -114.062599 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -307.926783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.926783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.926783 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.297 local terms energy: -93.697955 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -266.518945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.518945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.518945 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -58.767 Base-Backbone interact. energy: -0.185 local terms energy: -82.778852 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -12.506 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -113.449334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.449334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.449334 (E_RNA) where: Base-Base interactions energy: -31.254 where: short stacking energy: -29.834 Base-Backbone interact. energy: -0.494 local terms energy: -81.701543 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -122.614200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.614200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.614200 (E_RNA) where: Base-Base interactions energy: -38.197 where: short stacking energy: -30.878 Base-Backbone interact. energy: -0.331 local terms energy: -84.085788 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -103.860073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.860073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.860073 (E_RNA) where: Base-Base interactions energy: -37.299 where: short stacking energy: -28.784 Base-Backbone interact. energy: -2.100 local terms energy: -64.460899 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -11.789 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -387.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.202778 (E_RNA) where: Base-Base interactions energy: -262.183 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.628 local terms energy: -124.391825 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -21.131 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: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -400.345492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.345492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.345492 (E_RNA) where: Base-Base interactions energy: -273.111 where: short stacking energy: -119.686 Base-Backbone interact. energy: -0.004 local terms energy: -127.230805 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.016 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -372.571410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.571410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571410 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -105.188 Base-Backbone interact. energy: -1.252 local terms energy: -119.418640 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -364.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173428 (E_RNA) where: Base-Base interactions energy: -247.229 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.598 local terms energy: -116.347208 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -369.689887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.689887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.689887 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.621 local terms energy: -113.570781 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -312.266266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.266266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.266266 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.127 local terms energy: -105.025590 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -26.070 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -285.741535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.741535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.741535 (E_RNA) where: Base-Base interactions energy: -183.528 where: short stacking energy: -76.358 Base-Backbone interact. energy: 0.140 local terms energy: -102.353891 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -26.181 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: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -118.384965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.384965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.384965 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -36.566 Base-Backbone interact. energy: -0.548 local terms energy: -75.483504 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -4.660 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: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -126.234852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.234852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.234852 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.282 local terms energy: -69.429296 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -101.562353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.562353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.562353 (E_RNA) where: Base-Base interactions energy: -30.421 where: short stacking energy: -24.139 Base-Backbone interact. energy: -0.661 local terms energy: -70.480881 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -390.776102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.776102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.776102 (E_RNA) where: Base-Base interactions energy: -260.185 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.032 local terms energy: -130.559400 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -389.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.339430 (E_RNA) where: Base-Base interactions energy: -262.628 where: short stacking energy: -118.783 Base-Backbone interact. energy: -0.006 local terms energy: -126.705861 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.609484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.609484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.609484 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.189 local terms energy: -126.694618 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -374.575383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.575383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.575383 (E_RNA) where: Base-Base interactions energy: -256.094 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.514 local terms energy: -117.968080 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -15.959 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -360.412090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.412090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.412090 (E_RNA) where: Base-Base interactions energy: -243.310 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.004 local terms energy: -117.098558 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -309.340253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.340253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.340253 (E_RNA) where: Base-Base interactions energy: -210.581 where: short stacking energy: -92.079 Base-Backbone interact. energy: -0.663 local terms energy: -98.095786 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -26.594 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: 190 Temperature: 1.200000 Total energy: -306.818986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.818986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.818986 (E_RNA) where: Base-Base interactions energy: -204.924 where: short stacking energy: -95.326 Base-Backbone interact. energy: -0.035 local terms energy: -101.859998 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -125.509461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.509461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.509461 (E_RNA) where: Base-Base interactions energy: -52.402 where: short stacking energy: -37.936 Base-Backbone interact. energy: -0.745 local terms energy: -72.362790 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -111.767619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767619 (E_RNA) where: Base-Base interactions energy: -39.443 where: short stacking energy: -29.570 Base-Backbone interact. energy: 0.016 local terms energy: -72.339983 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -108.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.082865 (E_RNA) where: Base-Base interactions energy: -29.651 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.215 local terms energy: -78.217207 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -393.456777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456777 (E_RNA) where: Base-Base interactions energy: -259.168 where: short stacking energy: -115.863 Base-Backbone interact. energy: -0.237 local terms energy: -134.051645 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -387.960365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.960365 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -121.110 Base-Backbone interact. energy: -0.063 local terms energy: -130.166079 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -376.806789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.806789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.806789 (E_RNA) where: Base-Base interactions energy: -251.318 where: short stacking energy: -110.083 Base-Backbone interact. energy: -0.122 local terms energy: -125.366523 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -365.695020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.695020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.695020 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -115.353 Base-Backbone interact. energy: -0.017 local terms energy: -111.419168 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.424 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -368.364526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.364526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.364526 (E_RNA) where: Base-Base interactions energy: -259.779 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.012 local terms energy: -108.574333 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -19.822 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -312.162825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.162825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162825 (E_RNA) where: Base-Base interactions energy: -205.736 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.713 local terms energy: -105.714645 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -306.259542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.259542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.259542 (E_RNA) where: Base-Base interactions energy: -211.828 where: short stacking energy: -83.573 Base-Backbone interact. energy: -2.073 local terms energy: -92.358770 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -22.635 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -113.865257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.865257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.865257 (E_RNA) where: Base-Base interactions energy: -38.339 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.275 local terms energy: -75.250820 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: 2.398 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -113.049618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.049618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.049618 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.187 local terms energy: -70.270403 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -12.909 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -110.600530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.600530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.600530 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.100 local terms energy: -69.237631 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -398.088462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.088462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.088462 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -123.724 Base-Backbone interact. energy: -1.298 local terms energy: -130.667499 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.744660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744660 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.164 local terms energy: -126.631479 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -374.763521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.763521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.763521 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.563 local terms energy: -116.201025 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -360.785647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.785647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.785647 (E_RNA) where: Base-Base interactions energy: -242.503 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.319 local terms energy: -117.963192 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -356.990356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.990356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990356 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.013 local terms energy: -110.769369 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -34.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -300.880908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.880908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880908 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.831 local terms energy: -101.245539 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -309.773366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.773366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.773366 (E_RNA) where: Base-Base interactions energy: -213.842 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.126 local terms energy: -95.805311 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -120.260988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.260988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.260988 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.322 local terms energy: -77.441972 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 4.255 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -116.508933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.508933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.508933 (E_RNA) where: Base-Base interactions energy: -41.039 where: short stacking energy: -30.944 Base-Backbone interact. energy: 2.591 local terms energy: -78.060501 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -100.404963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.404963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.404963 (E_RNA) where: Base-Base interactions energy: -30.874 where: short stacking energy: -9.234 Base-Backbone interact. energy: -0.122 local terms energy: -69.409282 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: 6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -391.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.754984 (E_RNA) where: Base-Base interactions energy: -271.943 where: short stacking energy: -118.183 Base-Backbone interact. energy: -0.016 local terms energy: -119.795589 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -384.832643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.832643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.832643 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -121.246 Base-Backbone interact. energy: -0.609 local terms energy: -121.584971 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -377.500438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500438 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.805 local terms energy: -121.677601 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -378.712319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.712319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.712319 (E_RNA) where: Base-Base interactions energy: -266.318 where: short stacking energy: -118.448 Base-Backbone interact. energy: -1.135 local terms energy: -111.259163 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -344.031471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.031471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.031471 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.034 local terms energy: -119.961950 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -297.308217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.308217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.308217 (E_RNA) where: Base-Base interactions energy: -199.025 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.138 local terms energy: -98.145080 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -21.140 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: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -272.261119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.261119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.261119 (E_RNA) where: Base-Base interactions energy: -178.624 where: short stacking energy: -80.567 Base-Backbone interact. energy: -0.033 local terms energy: -93.603966 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -110.803150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.803150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.803150 (E_RNA) where: Base-Base interactions energy: -41.597 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.178 local terms energy: -69.028622 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -9.072 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -112.939006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.939006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.939006 (E_RNA) where: Base-Base interactions energy: -37.492 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.087 local terms energy: -75.360266 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.354 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -104.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.856733 (E_RNA) where: Base-Base interactions energy: -45.359 where: short stacking energy: -33.294 Base-Backbone interact. energy: -0.468 local terms energy: -59.029751 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: 2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -399.905072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.905072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.905072 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -121.334 Base-Backbone interact. energy: -0.333 local terms energy: -130.724410 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -378.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.284593 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -114.031 Base-Backbone interact. energy: -1.836 local terms energy: -114.099848 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.313 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: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -394.838431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.838431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.838431 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -121.389 Base-Backbone interact. energy: -0.101 local terms energy: -125.716569 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.917 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -374.365199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.365199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365199 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.020 local terms energy: -117.927775 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -377.174726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.174726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174726 (E_RNA) where: Base-Base interactions energy: -260.527 where: short stacking energy: -110.339 Base-Backbone interact. energy: -1.432 local terms energy: -115.216071 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -311.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.444835 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -85.864 Base-Backbone interact. energy: -0.942 local terms energy: -92.404017 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -264.022108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.022108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.022108 (E_RNA) where: Base-Base interactions energy: -167.702 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.208 local terms energy: -96.112289 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.888 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -117.158432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.158432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.158432 (E_RNA) where: Base-Base interactions energy: -38.773 where: short stacking energy: -28.535 Base-Backbone interact. energy: -0.524 local terms energy: -77.861108 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: 0.360 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -119.563507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.563507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.563507 (E_RNA) where: Base-Base interactions energy: -43.129 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.402 local terms energy: -76.032294 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -15.098 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: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -106.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063030 (E_RNA) where: Base-Base interactions energy: -42.881 where: short stacking energy: -35.408 Base-Backbone interact. energy: -0.286 local terms energy: -62.895929 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -10.020 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: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -392.501269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.501269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.501269 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -117.701 Base-Backbone interact. energy: -0.171 local terms energy: -125.538589 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -34.976 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -384.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.514267 (E_RNA) where: Base-Base interactions energy: -261.511 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.692 local terms energy: -122.310806 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -21.188 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -367.216711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.216711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.216711 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.006 local terms energy: -120.983883 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -20.339 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: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -382.387421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.387421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.387421 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.282 local terms energy: -122.450821 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -19.035 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -358.477078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.477078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.477078 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.031 local terms energy: -114.291885 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -292.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.622987 (E_RNA) where: Base-Base interactions energy: -200.645 where: short stacking energy: -80.605 Base-Backbone interact. energy: -0.483 local terms energy: -91.494758 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -255.311558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.311558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.311558 (E_RNA) where: Base-Base interactions energy: -169.528 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.385 local terms energy: -85.398392 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -13.594 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: 195 Temperature: 1.250000 Total energy: -163.313163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.313163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.313163 (E_RNA) where: Base-Base interactions energy: -78.965 where: short stacking energy: -49.192 Base-Backbone interact. energy: 1.076 local terms energy: -85.423781 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -112.566986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.566986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.566986 (E_RNA) where: Base-Base interactions energy: -38.093 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.339 local terms energy: -74.134495 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -108.807143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.807143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.807143 (E_RNA) where: Base-Base interactions energy: -52.639 where: short stacking energy: -47.150 Base-Backbone interact. energy: -0.108 local terms energy: -56.060107 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -3.080 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: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -382.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161124 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -113.135 Base-Backbone interact. energy: -0.002 local terms energy: -123.122815 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -15.928 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -389.989365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.989365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.989365 (E_RNA) where: Base-Base interactions energy: -261.230 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.148 local terms energy: -128.611412 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -364.564133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.564133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.564133 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.114 local terms energy: -113.837848 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -29.682 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -374.400983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.400983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.400983 (E_RNA) where: Base-Base interactions energy: -262.268 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.038 local terms energy: -112.094424 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -358.506709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506709 (E_RNA) where: Base-Base interactions energy: -244.571 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.328 local terms energy: -113.607396 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -302.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.512113 (E_RNA) where: Base-Base interactions energy: -198.830 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.215 local terms energy: -103.467061 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -241.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.923337 (E_RNA) where: Base-Base interactions energy: -149.984 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.197 local terms energy: -91.742364 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -185.071763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.071763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.071763 (E_RNA) where: Base-Base interactions energy: -102.409 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.067 local terms energy: -82.596129 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -112.288755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.288755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.288755 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -34.971 Base-Backbone interact. energy: -0.564 local terms energy: -66.425944 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: 1.550 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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -110.028393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.028393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.028393 (E_RNA) where: Base-Base interactions energy: -36.593 where: short stacking energy: -36.593 Base-Backbone interact. energy: 0.696 local terms energy: -74.131569 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -1.716 tors. eta vs tors. theta energy: -5.182 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: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -405.023867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.023867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.023867 (E_RNA) where: Base-Base interactions energy: -272.218 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.104 local terms energy: -132.702058 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.947 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: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -375.167919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.167919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.167919 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -117.214 Base-Backbone interact. energy: -0.039 local terms energy: -112.777203 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -370.658969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.658969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.658969 (E_RNA) where: Base-Base interactions energy: -261.790 where: short stacking energy: -113.717 Base-Backbone interact. energy: -0.296 local terms energy: -108.572772 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -375.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.075118 (E_RNA) where: Base-Base interactions energy: -254.439 where: short stacking energy: -116.564 Base-Backbone interact. energy: -0.004 local terms energy: -120.632224 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -353.530890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.530890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.530890 (E_RNA) where: Base-Base interactions energy: -232.317 where: short stacking energy: -104.752 Base-Backbone interact. energy: -0.060 local terms energy: -121.153602 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -20.167 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -282.018653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.018653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.018653 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.432 local terms energy: -99.021310 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -213.575830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.575830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.575830 (E_RNA) where: Base-Base interactions energy: -131.678 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.280 local terms energy: -81.618243 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -179.423910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.423910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.423910 (E_RNA) where: Base-Base interactions energy: -114.827 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.253 local terms energy: -64.343455 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -118.584630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.584630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.584630 (E_RNA) where: Base-Base interactions energy: -37.511 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.147 local terms energy: -80.925962 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -119.932191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.932191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.932191 (E_RNA) where: Base-Base interactions energy: -60.367 where: short stacking energy: -37.656 Base-Backbone interact. energy: 0.223 local terms energy: -59.788617 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: 0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -398.221344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.221344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.221344 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -123.363 Base-Backbone interact. energy: -1.435 local terms energy: -130.252181 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -375.663271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.663271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.663271 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.001 local terms energy: -120.268022 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -375.102502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.102502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.102502 (E_RNA) where: Base-Base interactions energy: -255.964 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.227 local terms energy: -118.910878 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -19.133 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -375.267545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.267545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.267545 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -125.493 Base-Backbone interact. energy: 0.076 local terms energy: -111.534766 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -36.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -323.776588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.776588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.776588 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.068 local terms energy: -108.797002 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.619 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -363.644742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.644742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.644742 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.087 local terms energy: -109.273077 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -18.551 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -225.765470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.765470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.765470 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -71.582 Base-Backbone interact. energy: -1.324 local terms energy: -82.024534 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -11.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -154.297831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.297831 (E_RNA) where: Base-Base interactions energy: -83.917 where: short stacking energy: -52.889 Base-Backbone interact. energy: -0.579 local terms energy: -69.802535 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -11.295 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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -110.408002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.408002 (E_RNA) where: Base-Base interactions energy: -45.169 where: short stacking energy: -38.285 Base-Backbone interact. energy: 0.107 local terms energy: -65.346353 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -112.092683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.092683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.092683 (E_RNA) where: Base-Base interactions energy: -39.006 where: short stacking energy: -31.087 Base-Backbone interact. energy: -0.379 local terms energy: -72.706991 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -12.909 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: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -396.062742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.062742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.062742 (E_RNA) where: Base-Base interactions energy: -269.370 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.148 local terms energy: -126.544909 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -378.200065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.200065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.200065 (E_RNA) where: Base-Base interactions energy: -261.052 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.267 local terms energy: -116.881060 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -16.338 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: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -365.121540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121540 (E_RNA) where: Base-Base interactions energy: -243.430 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.044 local terms energy: -121.647717 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -363.713543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.713543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.713543 (E_RNA) where: Base-Base interactions energy: -248.043 where: short stacking energy: -110.532 Base-Backbone interact. energy: -0.312 local terms energy: -115.358455 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -325.533068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.533068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.533068 (E_RNA) where: Base-Base interactions energy: -215.292 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.773 local terms energy: -109.468184 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -27.147 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -318.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.303574 (E_RNA) where: Base-Base interactions energy: -209.970 where: short stacking energy: -89.279 Base-Backbone interact. energy: -0.258 local terms energy: -108.075961 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -27.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -260.872810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.872810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.872810 (E_RNA) where: Base-Base interactions energy: -168.542 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.018 local terms energy: -92.313024 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -127.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.484383 (E_RNA) where: Base-Base interactions energy: -47.024 where: short stacking energy: -44.091 Base-Backbone interact. energy: 0.280 local terms energy: -80.739982 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -116.135674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135674 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -35.177 Base-Backbone interact. energy: -0.115 local terms energy: -63.917419 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -106.701669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.701669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.701669 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -30.958 Base-Backbone interact. energy: -1.995 local terms energy: -58.299767 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -398.407242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407242 (E_RNA) where: Base-Base interactions energy: -268.635 where: short stacking energy: -116.618 Base-Backbone interact. energy: 0.195 local terms energy: -129.966977 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -387.259360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.259360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259360 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.003 local terms energy: -123.511315 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -21.568 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: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -376.355562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355562 (E_RNA) where: Base-Base interactions energy: -261.528 where: short stacking energy: -111.136 Base-Backbone interact. energy: 0.324 local terms energy: -115.151264 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -369.350793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.350793 (E_RNA) where: Base-Base interactions energy: -251.681 where: short stacking energy: -107.441 Base-Backbone interact. energy: -0.028 local terms energy: -117.641832 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.120 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: 200 Temperature: 1.100000 Total energy: -354.761247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.761247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.761247 (E_RNA) where: Base-Base interactions energy: -243.325 where: short stacking energy: -112.805 Base-Backbone interact. energy: 1.449 local terms energy: -112.885470 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -296.400943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.400943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.400943 (E_RNA) where: Base-Base interactions energy: -197.117 where: short stacking energy: -84.587 Base-Backbone interact. energy: 0.739 local terms energy: -100.022648 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -251.196325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.196325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.196325 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -80.491 Base-Backbone interact. energy: -0.105 local terms energy: -90.113882 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -126.871399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.871399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.871399 (E_RNA) where: Base-Base interactions energy: -53.170 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.528 local terms energy: -73.173445 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -0.739 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -123.705587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.705587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.705587 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.022 local terms energy: -76.144884 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.307 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: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -117.141109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.141109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.141109 (E_RNA) where: Base-Base interactions energy: -44.006 where: short stacking energy: -34.755 Base-Backbone interact. energy: -0.417 local terms energy: -72.717826 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -393.776089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.776089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.776089 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -122.477 Base-Backbone interact. energy: -0.214 local terms energy: -125.438445 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -39.097 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -377.091876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.091876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091876 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.399 local terms energy: -119.961179 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -32.583 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: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -388.854918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854918 (E_RNA) where: Base-Base interactions energy: -267.175 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.066 local terms energy: -121.613317 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -378.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.759097 (E_RNA) where: Base-Base interactions energy: -259.121 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.025 local terms energy: -119.614005 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -19.559 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: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -370.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.170840 (E_RNA) where: Base-Base interactions energy: -258.890 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.106 local terms energy: -111.174274 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.698 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -237.801768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.801768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.801768 (E_RNA) where: Base-Base interactions energy: -142.559 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.257 local terms energy: -94.986502 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -12.619 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: 201 Temperature: 1.200000 Total energy: -292.012126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.012126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.012126 (E_RNA) where: Base-Base interactions energy: -202.916 where: short stacking energy: -81.415 Base-Backbone interact. energy: -0.978 local terms energy: -88.118383 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -22.790 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -126.186328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.186328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.186328 (E_RNA) where: Base-Base interactions energy: -62.262 where: short stacking energy: -37.207 Base-Backbone interact. energy: -0.184 local terms energy: -63.740453 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: 5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -116.330712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.330712 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -35.393 Base-Backbone interact. energy: -0.331 local terms energy: -73.501872 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -103.323630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.323630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.323630 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.409 local terms energy: -72.184468 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -393.991266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.991266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.991266 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -119.839 Base-Backbone interact. energy: -0.382 local terms energy: -123.070416 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -375.786151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.786151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.786151 (E_RNA) where: Base-Base interactions energy: -251.803 where: short stacking energy: -115.527 Base-Backbone interact. energy: -0.011 local terms energy: -123.972999 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -364.891930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.891930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.891930 (E_RNA) where: Base-Base interactions energy: -240.865 where: short stacking energy: -100.604 Base-Backbone interact. energy: -0.029 local terms energy: -123.998182 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -367.679332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.679332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.679332 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.065 local terms energy: -116.062582 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -356.192404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.192404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.192404 (E_RNA) where: Base-Base interactions energy: -241.979 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.007 local terms energy: -114.206013 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -245.513421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513421 (E_RNA) where: Base-Base interactions energy: -149.564 where: short stacking energy: -66.265 Base-Backbone interact. energy: -1.251 local terms energy: -94.699100 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -298.169307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.169307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.169307 (E_RNA) where: Base-Base interactions energy: -190.752 where: short stacking energy: -85.159 Base-Backbone interact. energy: -0.099 local terms energy: -107.319087 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -26.346 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -115.899277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.899277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.899277 (E_RNA) where: Base-Base interactions energy: -50.160 where: short stacking energy: -40.946 Base-Backbone interact. energy: -0.316 local terms energy: -65.422573 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -112.649301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.649301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.649301 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.374 local terms energy: -74.543614 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -114.625758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.625758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.625758 (E_RNA) where: Base-Base interactions energy: -47.111 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.249 local terms energy: -67.265839 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -393.934109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.934109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.934109 (E_RNA) where: Base-Base interactions energy: -267.012 where: short stacking energy: -125.314 Base-Backbone interact. energy: -0.001 local terms energy: -126.920957 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -393.130919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.130919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.130919 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.049 local terms energy: -121.947671 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -371.990404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.990404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.990404 (E_RNA) where: Base-Base interactions energy: -257.098 where: short stacking energy: -118.031 Base-Backbone interact. energy: 1.072 local terms energy: -115.964427 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -19.331 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: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -369.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.359418 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.000 local terms energy: -112.811233 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.109 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -366.505192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.505192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.505192 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.436 local terms energy: -114.516372 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -17.671 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -289.061976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.061976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.061976 (E_RNA) where: Base-Base interactions energy: -191.357 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.729 local terms energy: -96.976115 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -253.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.529958 (E_RNA) where: Base-Base interactions energy: -163.158 where: short stacking energy: -73.748 Base-Backbone interact. energy: 0.216 local terms energy: -90.588521 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -17.336 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: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -145.378349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.378349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.378349 (E_RNA) where: Base-Base interactions energy: -69.956 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.747 local terms energy: -74.674828 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -100.071906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.071906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.071906 (E_RNA) where: Base-Base interactions energy: -34.163 where: short stacking energy: -31.620 Base-Backbone interact. energy: -0.372 local terms energy: -65.536768 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -3.398 tors. eta vs tors. theta energy: -1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -102.188406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.188406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.188406 (E_RNA) where: Base-Base interactions energy: -38.847 where: short stacking energy: -38.847 Base-Backbone interact. energy: -0.460 local terms energy: -62.881649 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -389.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.435471 (E_RNA) where: Base-Base interactions energy: -260.842 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.001 local terms energy: -128.592620 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -388.527787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.527787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.527787 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -116.373 Base-Backbone interact. energy: -0.194 local terms energy: -114.654881 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -382.805837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.805837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.805837 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -120.335 Base-Backbone interact. energy: -0.106 local terms energy: -119.409249 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -370.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.428267 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -111.754 Base-Backbone interact. energy: -0.268 local terms energy: -117.073986 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.482 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: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -365.042264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.042264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.042264 (E_RNA) where: Base-Base interactions energy: -248.569 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.199 local terms energy: -116.274134 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -298.249707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.249707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.249707 (E_RNA) where: Base-Base interactions energy: -204.690 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.108 local terms energy: -93.451101 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -158.837154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.837154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.837154 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -53.893 Base-Backbone interact. energy: -0.541 local terms energy: -71.801434 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -210.086603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.086603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.086603 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -63.089 Base-Backbone interact. energy: -0.435 local terms energy: -84.489346 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -14.144 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: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -111.653301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653301 (E_RNA) where: Base-Base interactions energy: -32.770 where: short stacking energy: -30.759 Base-Backbone interact. energy: -1.048 local terms energy: -77.834716 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -1.895 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: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -101.521446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.521446 (E_RNA) where: Base-Base interactions energy: -37.326 where: short stacking energy: -34.464 Base-Backbone interact. energy: 0.822 local terms energy: -65.016988 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -386.105526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.105526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.105526 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.644 local terms energy: -130.223412 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -380.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.737663 (E_RNA) where: Base-Base interactions energy: -257.972 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.003 local terms energy: -122.763344 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -372.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.688212 (E_RNA) where: Base-Base interactions energy: -254.136 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.435 local terms energy: -118.116915 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -371.964455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.964455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.964455 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -103.083 Base-Backbone interact. energy: -0.100 local terms energy: -122.224005 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -366.060961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060961 (E_RNA) where: Base-Base interactions energy: -258.185 where: short stacking energy: -114.509 Base-Backbone interact. energy: -0.025 local terms energy: -107.851461 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -13.677 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -290.940461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.940461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.940461 (E_RNA) where: Base-Base interactions energy: -192.684 where: short stacking energy: -84.516 Base-Backbone interact. energy: -0.173 local terms energy: -98.083251 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -145.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.897462 (E_RNA) where: Base-Base interactions energy: -69.141 where: short stacking energy: -40.472 Base-Backbone interact. energy: -1.120 local terms energy: -75.636421 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -216.160645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.160645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.160645 (E_RNA) where: Base-Base interactions energy: -140.941 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.147 local terms energy: -75.071778 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -116.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.562404 (E_RNA) where: Base-Base interactions energy: -34.923 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.333 local terms energy: -81.306190 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.058 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -118.809621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.809621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.809621 (E_RNA) where: Base-Base interactions energy: -59.021 where: short stacking energy: -23.172 Base-Backbone interact. energy: -0.593 local terms energy: -59.195569 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -384.845362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.845362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.845362 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.041 local terms energy: -126.937475 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -380.676051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.676051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.676051 (E_RNA) where: Base-Base interactions energy: -256.150 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.010 local terms energy: -124.515676 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -379.257445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.257445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.257445 (E_RNA) where: Base-Base interactions energy: -255.489 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.786 local terms energy: -122.982703 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -358.166492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.166492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.166492 (E_RNA) where: Base-Base interactions energy: -251.152 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.066 local terms energy: -106.948736 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -356.601621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.601621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.601621 (E_RNA) where: Base-Base interactions energy: -245.981 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.598 local terms energy: -110.023274 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -306.018983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.018983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.018983 (E_RNA) where: Base-Base interactions energy: -205.126 where: short stacking energy: -81.988 Base-Backbone interact. energy: -0.043 local terms energy: -100.849017 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -213.828701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.828701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.828701 (E_RNA) where: Base-Base interactions energy: -136.922 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.504 local terms energy: -76.403184 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -132.533771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.533771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.533771 (E_RNA) where: Base-Base interactions energy: -54.794 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.217 local terms energy: -77.523039 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -108.743145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.743145 (E_RNA) where: Base-Base interactions energy: -51.360 where: short stacking energy: -34.182 Base-Backbone interact. energy: -0.983 local terms energy: -56.400392 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -97.304323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.304323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.304323 (E_RNA) where: Base-Base interactions energy: -27.540 where: short stacking energy: -23.240 Base-Backbone interact. energy: -1.205 local terms energy: -68.558954 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -397.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.406097 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -122.930 Base-Backbone interact. energy: 1.130 local terms energy: -132.961234 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.778 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -384.512412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.512412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512412 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.004 local terms energy: -119.846366 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.514 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -380.346901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.346901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.346901 (E_RNA) where: Base-Base interactions energy: -256.422 where: short stacking energy: -108.696 Base-Backbone interact. energy: -0.421 local terms energy: -123.503287 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -369.286002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286002 (E_RNA) where: Base-Base interactions energy: -250.824 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.016 local terms energy: -118.445873 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -18.575 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: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -368.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.990447 (E_RNA) where: Base-Base interactions energy: -250.694 where: short stacking energy: -113.237 Base-Backbone interact. energy: -0.688 local terms energy: -117.609149 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -303.125056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.125056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.125056 (E_RNA) where: Base-Base interactions energy: -197.309 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.504 local terms energy: -105.311445 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -26.847 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -229.073620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.073620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.073620 (E_RNA) where: Base-Base interactions energy: -143.080 where: short stacking energy: -68.009 Base-Backbone interact. energy: -0.500 local terms energy: -85.494013 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -120.168755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.168755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.168755 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -41.570 Base-Backbone interact. energy: -0.262 local terms energy: -75.161652 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -107.670141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.670141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.670141 (E_RNA) where: Base-Base interactions energy: -36.993 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.802 local terms energy: -69.874431 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -104.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.967095 (E_RNA) where: Base-Base interactions energy: -27.968 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.000 local terms energy: -76.999127 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -10.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -397.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.249486 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -122.909 Base-Backbone interact. energy: -0.424 local terms energy: -131.749785 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -40.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -387.143932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.143932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.143932 (E_RNA) where: Base-Base interactions energy: -256.233 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.162 local terms energy: -130.749118 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -21.450 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -383.509354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.509354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.509354 (E_RNA) where: Base-Base interactions energy: -262.986 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.117 local terms energy: -120.406688 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -35.225 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: 208 Temperature: 1.050000 Total energy: -367.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082548 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.002 local terms energy: -118.899701 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.160 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: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -365.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.499911 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -110.897 Base-Backbone interact. energy: 0.278 local terms energy: -112.341070 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -15.103 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -308.165005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.165005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.165005 (E_RNA) where: Base-Base interactions energy: -205.616 where: short stacking energy: -100.009 Base-Backbone interact. energy: -0.313 local terms energy: -102.235360 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.605 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -264.778688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.778688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.778688 (E_RNA) where: Base-Base interactions energy: -180.166 where: short stacking energy: -67.291 Base-Backbone interact. energy: -0.994 local terms energy: -83.618706 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -119.429069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.429069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.429069 (E_RNA) where: Base-Base interactions energy: -50.934 where: short stacking energy: -49.152 Base-Backbone interact. energy: -0.255 local terms energy: -68.240182 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -4.378 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -119.841171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.841171 (E_RNA) where: Base-Base interactions energy: -54.734 where: short stacking energy: -30.070 Base-Backbone interact. energy: -0.570 local terms energy: -64.537086 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -107.170853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.170853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.170853 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.830 local terms energy: -65.042599 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -400.395675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.395675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.395675 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.030 local terms energy: -132.719171 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -392.029126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.029126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029126 (E_RNA) where: Base-Base interactions energy: -278.540 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.115 local terms energy: -113.374650 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -376.444521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.444521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.444521 (E_RNA) where: Base-Base interactions energy: -255.878 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.300 local terms energy: -120.267018 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -366.493357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.493357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493357 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -105.148 Base-Backbone interact. energy: -1.149 local terms energy: -114.591425 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -356.621998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.621998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621998 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -108.555 Base-Backbone interact. energy: -0.217 local terms energy: -119.160329 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.730 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -296.753323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.753323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.753323 (E_RNA) where: Base-Base interactions energy: -203.099 where: short stacking energy: -80.783 Base-Backbone interact. energy: -1.001 local terms energy: -92.653397 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -243.861692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.861692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.861692 (E_RNA) where: Base-Base interactions energy: -156.396 where: short stacking energy: -76.565 Base-Backbone interact. energy: -1.014 local terms energy: -86.451321 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -12.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -127.938730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.938730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.938730 (E_RNA) where: Base-Base interactions energy: -35.393 where: short stacking energy: -32.233 Base-Backbone interact. energy: -0.724 local terms energy: -91.822404 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -6.402 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -114.196661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.196661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.196661 (E_RNA) where: Base-Base interactions energy: -39.741 where: short stacking energy: -36.603 Base-Backbone interact. energy: -0.050 local terms energy: -74.404818 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -105.825395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.825395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.825395 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -32.216 Base-Backbone interact. energy: 0.173 local terms energy: -73.781965 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -396.873850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.873850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.873850 (E_RNA) where: Base-Base interactions energy: -265.897 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.873 local terms energy: -130.103072 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -377.946171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.946171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.946171 (E_RNA) where: Base-Base interactions energy: -253.031 where: short stacking energy: -110.911 Base-Backbone interact. energy: -0.002 local terms energy: -124.913181 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -381.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.410964 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.002 local terms energy: -128.047863 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -378.784059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784059 (E_RNA) where: Base-Base interactions energy: -258.370 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.043 local terms energy: -120.370710 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -368.128118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128118 (E_RNA) where: Base-Base interactions energy: -246.877 where: short stacking energy: -109.740 Base-Backbone interact. energy: -0.028 local terms energy: -121.223111 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -292.250750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.250750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.250750 (E_RNA) where: Base-Base interactions energy: -201.855 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.295 local terms energy: -90.101728 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -22.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -242.462529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.462529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.462529 (E_RNA) where: Base-Base interactions energy: -142.942 where: short stacking energy: -72.151 Base-Backbone interact. energy: -1.147 local terms energy: -98.373772 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -125.160480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.160480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.160480 (E_RNA) where: Base-Base interactions energy: -52.547 where: short stacking energy: -38.955 Base-Backbone interact. energy: 1.281 local terms energy: -73.894578 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -117.407788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.407788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.407788 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.522 local terms energy: -67.604103 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: 3.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -109.676879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.676879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.676879 (E_RNA) where: Base-Base interactions energy: -41.495 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.219 local terms energy: -67.962907 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -393.247085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.247085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.247085 (E_RNA) where: Base-Base interactions energy: -266.213 where: short stacking energy: -120.011 Base-Backbone interact. energy: -0.042 local terms energy: -126.992303 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -385.230275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.230275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.230275 (E_RNA) where: Base-Base interactions energy: -267.045 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.003 local terms energy: -118.182108 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -372.700760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.700760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700760 (E_RNA) where: Base-Base interactions energy: -253.559 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.193 local terms energy: -118.948154 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -19.663 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -389.069809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.069809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.069809 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.283 local terms energy: -129.887517 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -368.350902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.350902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.350902 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -118.331 Base-Backbone interact. energy: -0.173 local terms energy: -117.729862 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.277 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -298.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.292040 (E_RNA) where: Base-Base interactions energy: -203.209 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.171 local terms energy: -94.911257 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -275.834571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.834571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.834571 (E_RNA) where: Base-Base interactions energy: -175.216 where: short stacking energy: -83.028 Base-Backbone interact. energy: -0.343 local terms energy: -100.276029 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -23.722 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: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -106.964198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.964198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964198 (E_RNA) where: Base-Base interactions energy: -32.074 where: short stacking energy: -25.052 Base-Backbone interact. energy: -0.258 local terms energy: -74.631998 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -104.404582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.404582 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.578 local terms energy: -57.060028 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -8.873 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: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -117.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.745063 (E_RNA) where: Base-Base interactions energy: -32.801 where: short stacking energy: -32.450 Base-Backbone interact. energy: -0.333 local terms energy: -84.611665 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -5.925 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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -382.877703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.877703 (E_RNA) where: Base-Base interactions energy: -256.268 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.552 local terms energy: -126.057783 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -395.468061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.468061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.468061 (E_RNA) where: Base-Base interactions energy: -277.319 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.295 local terms energy: -117.853473 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -19.170 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -386.326121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326121 (E_RNA) where: Base-Base interactions energy: -265.282 where: short stacking energy: -112.971 Base-Backbone interact. energy: -1.361 local terms energy: -119.683974 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -36.809 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: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -369.989191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989191 (E_RNA) where: Base-Base interactions energy: -253.463 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.020 local terms energy: -116.505908 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.675 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: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -361.156437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.156437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.156437 (E_RNA) where: Base-Base interactions energy: -244.402 where: short stacking energy: -115.719 Base-Backbone interact. energy: -1.023 local terms energy: -115.731582 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -285.522716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.522716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.522716 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -69.317 Base-Backbone interact. energy: -0.172 local terms energy: -88.789630 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -236.663870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663870 (E_RNA) where: Base-Base interactions energy: -155.855 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.405 local terms energy: -80.403653 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -14.091 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: 212 Temperature: 1.250000 Total energy: -122.413336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.413336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.413336 (E_RNA) where: Base-Base interactions energy: -52.438 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.872 local terms energy: -69.103846 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -113.099361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.099361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.099361 (E_RNA) where: Base-Base interactions energy: -40.940 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.271 local terms energy: -71.888035 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.808293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.808293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.808293 (E_RNA) where: Base-Base interactions energy: -40.767 where: short stacking energy: -40.767 Base-Backbone interact. energy: 1.383 local terms energy: -71.424593 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -394.808601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.808601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.808601 (E_RNA) where: Base-Base interactions energy: -270.509 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.009 local terms energy: -124.290595 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -380.749999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749999 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.392 local terms energy: -119.854154 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -15.072 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -381.072889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.072889 (E_RNA) where: Base-Base interactions energy: -261.213 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.004 local terms energy: -119.856711 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -368.115576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.115576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.115576 (E_RNA) where: Base-Base interactions energy: -256.261 where: short stacking energy: -109.503 Base-Backbone interact. energy: 0.393 local terms energy: -112.247262 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -370.705816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.705816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.705816 (E_RNA) where: Base-Base interactions energy: -241.858 where: short stacking energy: -109.016 Base-Backbone interact. energy: -1.535 local terms energy: -127.313271 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -311.636256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.636256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.636256 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.075 local terms energy: -107.451346 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -264.649537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.649537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.649537 (E_RNA) where: Base-Base interactions energy: -166.177 where: short stacking energy: -75.199 Base-Backbone interact. energy: 0.070 local terms energy: -98.542449 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -22.644 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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -119.960300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.960300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.960300 (E_RNA) where: Base-Base interactions energy: -39.095 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.134 local terms energy: -80.731230 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: 0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -126.491582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.491582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.491582 (E_RNA) where: Base-Base interactions energy: -51.071 where: short stacking energy: -51.071 Base-Backbone interact. energy: -0.185 local terms energy: -75.235921 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -111.775901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.775901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.775901 (E_RNA) where: Base-Base interactions energy: -39.513 where: short stacking energy: -33.475 Base-Backbone interact. energy: -0.004 local terms energy: -72.258622 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: 2.594 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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -391.525776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.525776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.525776 (E_RNA) where: Base-Base interactions energy: -261.862 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.158 local terms energy: -129.505900 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.470 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -389.375394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.375394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375394 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.956 local terms energy: -127.977118 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -18.541 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -376.251650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251650 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -117.736 Base-Backbone interact. energy: -2.939 local terms energy: -119.299223 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -372.391112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.391112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.391112 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.939 local terms energy: -121.608686 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -357.349339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.349339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.349339 (E_RNA) where: Base-Base interactions energy: -240.493 where: short stacking energy: -113.145 Base-Backbone interact. energy: -0.122 local terms energy: -116.734695 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -310.660672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660672 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.431 local terms energy: -103.586645 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -134.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.368847 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -55.482 Base-Backbone interact. energy: -0.112 local terms energy: -70.322129 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -246.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075822 (E_RNA) where: Base-Base interactions energy: -154.183 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.841 local terms energy: -91.052122 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -14.759 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: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -112.535278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.535278 (E_RNA) where: Base-Base interactions energy: -50.070 where: short stacking energy: -29.840 Base-Backbone interact. energy: -0.173 local terms energy: -62.292314 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: 7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -103.616911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.616911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.616911 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.535 local terms energy: -64.379525 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -393.285633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285633 (E_RNA) where: Base-Base interactions energy: -268.235 where: short stacking energy: -121.466 Base-Backbone interact. energy: -0.900 local terms energy: -124.150617 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -388.863238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863238 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.339 local terms energy: -120.720685 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -377.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.405593 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.673 local terms energy: -126.568105 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -378.081957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081957 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.916 local terms energy: -119.210398 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -351.286688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.286688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.286688 (E_RNA) where: Base-Base interactions energy: -243.535 where: short stacking energy: -103.773 Base-Backbone interact. energy: -0.027 local terms energy: -107.724577 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -310.574499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.574499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.574499 (E_RNA) where: Base-Base interactions energy: -217.147 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.263 local terms energy: -93.165279 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -22.754 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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -117.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.361446 (E_RNA) where: Base-Base interactions energy: -38.635 where: short stacking energy: -38.635 Base-Backbone interact. energy: 0.402 local terms energy: -79.128524 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -247.579190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.579190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.579190 (E_RNA) where: Base-Base interactions energy: -159.521 where: short stacking energy: -68.931 Base-Backbone interact. energy: 0.390 local terms energy: -88.448455 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.794 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -109.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.897733 (E_RNA) where: Base-Base interactions energy: -37.016 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.880 local terms energy: -72.001003 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -105.154028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.154028 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.405 local terms energy: -60.559752 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -3.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -388.135127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.135127 (E_RNA) where: Base-Base interactions energy: -268.177 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.307 local terms energy: -119.651319 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -391.877604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.877604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.877604 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -123.310 Base-Backbone interact. energy: -0.166 local terms energy: -128.555676 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -20.232 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: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -379.680494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.680494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.680494 (E_RNA) where: Base-Base interactions energy: -260.680 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.002 local terms energy: -118.998972 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -369.370842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.370842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370842 (E_RNA) where: Base-Base interactions energy: -250.820 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.484 local terms energy: -118.067053 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -17.200 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -329.757767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.757767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.757767 (E_RNA) where: Base-Base interactions energy: -220.212 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.142 local terms energy: -109.403426 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -351.015415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.015415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.015415 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.037 local terms energy: -112.484607 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -207.263533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.263533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263533 (E_RNA) where: Base-Base interactions energy: -132.968 where: short stacking energy: -62.444 Base-Backbone interact. energy: -0.463 local terms energy: -73.832349 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -124.508492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.508492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.508492 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -36.447 Base-Backbone interact. energy: -0.409 local terms energy: -74.043803 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -7.534 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: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -118.204325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.204325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.204325 (E_RNA) where: Base-Base interactions energy: -41.109 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.491 local terms energy: -76.605017 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -101.191569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.191569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.191569 (E_RNA) where: Base-Base interactions energy: -34.465 where: short stacking energy: -19.752 Base-Backbone interact. energy: 1.067 local terms energy: -67.792930 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: 2.818 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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -391.475673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.475673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.475673 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.007 local terms energy: -131.574730 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -18.467 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -384.106489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.106489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.106489 (E_RNA) where: Base-Base interactions energy: -263.971 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.003 local terms energy: -120.133176 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -382.517921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.517921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.517921 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.170 local terms energy: -114.530160 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -372.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.054825 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.810 local terms energy: -118.249514 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -34.380 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -313.756869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.756869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.756869 (E_RNA) where: Base-Base interactions energy: -209.629 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.060 local terms energy: -104.067970 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -350.238485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.238485 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -105.882 Base-Backbone interact. energy: -0.001 local terms energy: -112.546628 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -240.181313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.181313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.181313 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -67.963 Base-Backbone interact. energy: -0.114 local terms energy: -94.751424 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -15.716 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -148.484453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.484453 (E_RNA) where: Base-Base interactions energy: -67.040 where: short stacking energy: -41.431 Base-Backbone interact. energy: 2.786 local terms energy: -84.230744 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -108.570035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.570035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.570035 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -25.361 Base-Backbone interact. energy: 1.396 local terms energy: -72.819218 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -15.211 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: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -118.700771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.700771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.700771 (E_RNA) where: Base-Base interactions energy: -55.562 where: short stacking energy: -38.681 Base-Backbone interact. energy: -0.411 local terms energy: -62.727439 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -391.184225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.184225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184225 (E_RNA) where: Base-Base interactions energy: -268.826 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.029 local terms energy: -122.329101 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -393.905709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.905709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.905709 (E_RNA) where: Base-Base interactions energy: -262.067 where: short stacking energy: -113.391 Base-Backbone interact. energy: -0.482 local terms energy: -131.356286 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.193 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: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -386.675299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.675299 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.281 local terms energy: -120.392226 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -360.162678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.162678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.162678 (E_RNA) where: Base-Base interactions energy: -255.356 where: short stacking energy: -103.963 Base-Backbone interact. energy: -0.177 local terms energy: -104.630301 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -358.773949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.773949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.773949 (E_RNA) where: Base-Base interactions energy: -242.441 where: short stacking energy: -108.362 Base-Backbone interact. energy: -0.017 local terms energy: -116.316236 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -34.261 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: 218 Temperature: 1.150000 Total energy: -295.326823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.326823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.326823 (E_RNA) where: Base-Base interactions energy: -194.317 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.236 local terms energy: -100.773748 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -20.653 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -236.722543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.722543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.722543 (E_RNA) where: Base-Base interactions energy: -142.964 where: short stacking energy: -61.095 Base-Backbone interact. energy: -1.970 local terms energy: -91.787799 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -14.592 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -124.921182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.921182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.921182 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -35.318 Base-Backbone interact. energy: -2.055 local terms energy: -81.174337 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -3.351 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -109.111459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.111459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.111459 (E_RNA) where: Base-Base interactions energy: -37.069 where: short stacking energy: -30.933 Base-Backbone interact. energy: 0.992 local terms energy: -73.033894 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073629 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.194 local terms energy: -62.780943 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: 1.430 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -397.468970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.468970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468970 (E_RNA) where: Base-Base interactions energy: -268.677 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.474 local terms energy: -128.317469 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -36.870 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -381.154086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.154086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154086 (E_RNA) where: Base-Base interactions energy: -255.883 where: short stacking energy: -112.520 Base-Backbone interact. energy: -1.020 local terms energy: -124.251189 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -380.050989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.050989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.050989 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -118.981 Base-Backbone interact. energy: 0.772 local terms energy: -120.578684 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -366.559977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.559977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.559977 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -115.187 Base-Backbone interact. energy: -0.400 local terms energy: -122.012770 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -36.500 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -363.500858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.500858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.500858 (E_RNA) where: Base-Base interactions energy: -254.040 where: short stacking energy: -105.900 Base-Backbone interact. energy: -0.069 local terms energy: -109.391478 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -311.188943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.188943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.188943 (E_RNA) where: Base-Base interactions energy: -211.896 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.017 local terms energy: -99.275661 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -267.396681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.396681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.396681 (E_RNA) where: Base-Base interactions energy: -172.376 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.201 local terms energy: -94.819699 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -176.810547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.810547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.810547 (E_RNA) where: Base-Base interactions energy: -99.704 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.363 local terms energy: -76.743770 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -115.974159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.974159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.974159 (E_RNA) where: Base-Base interactions energy: -42.818 where: short stacking energy: -40.378 Base-Backbone interact. energy: 0.164 local terms energy: -73.319740 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -9.126 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: 219 Temperature: 1.350000 Total energy: -121.446427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.446427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.446427 (E_RNA) where: Base-Base interactions energy: -50.091 where: short stacking energy: -40.645 Base-Backbone interact. energy: -0.019 local terms energy: -71.336548 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -383.621105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.621105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.621105 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.316 local terms energy: -124.234426 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.424 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: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -380.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.000977 (E_RNA) where: Base-Base interactions energy: -265.356 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.313 local terms energy: -114.331489 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -365.494343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494343 (E_RNA) where: Base-Base interactions energy: -250.681 where: short stacking energy: -107.339 Base-Backbone interact. energy: -1.001 local terms energy: -113.812513 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -376.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.386783 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.001 local terms energy: -119.432135 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -370.541992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.541992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.541992 (E_RNA) where: Base-Base interactions energy: -244.710 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.707 local terms energy: -125.124830 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -292.492837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.492837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.492837 (E_RNA) where: Base-Base interactions energy: -189.754 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.067 local terms energy: -102.671483 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -21.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -278.816839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.816839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816839 (E_RNA) where: Base-Base interactions energy: -177.794 where: short stacking energy: -91.225 Base-Backbone interact. energy: -0.034 local terms energy: -100.988286 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -219.016199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.016199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.016199 (E_RNA) where: Base-Base interactions energy: -131.216 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.232 local terms energy: -87.568366 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -12.302 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: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -110.738919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.738919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.738919 (E_RNA) where: Base-Base interactions energy: -43.510 where: short stacking energy: -41.495 Base-Backbone interact. energy: 0.798 local terms energy: -68.026960 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.209 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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -104.401036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.401036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.401036 (E_RNA) where: Base-Base interactions energy: -34.826 where: short stacking energy: -24.339 Base-Backbone interact. energy: -0.316 local terms energy: -69.258243 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -395.121893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.121893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.121893 (E_RNA) where: Base-Base interactions energy: -271.286 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.030 local terms energy: -123.805605 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -392.016187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.016187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.016187 (E_RNA) where: Base-Base interactions energy: -274.272 where: short stacking energy: -124.982 Base-Backbone interact. energy: 0.220 local terms energy: -117.963665 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -374.031878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.031878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.031878 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.553 local terms energy: -116.481157 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -376.918458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.918458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.918458 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -116.483 Base-Backbone interact. energy: -0.064 local terms energy: -125.685517 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -373.329813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.329813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.329813 (E_RNA) where: Base-Base interactions energy: -253.949 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.217 local terms energy: -119.164145 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -14.883 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -296.202654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.202654 (E_RNA) where: Base-Base interactions energy: -188.014 where: short stacking energy: -78.064 Base-Backbone interact. energy: -0.696 local terms energy: -107.492563 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -268.820643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.820643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.820643 (E_RNA) where: Base-Base interactions energy: -172.602 where: short stacking energy: -92.187 Base-Backbone interact. energy: -0.290 local terms energy: -95.928577 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -283.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.668214 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -76.116 Base-Backbone interact. energy: 0.212 local terms energy: -95.146730 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -17.011 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: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -120.161012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.161012 (E_RNA) where: Base-Base interactions energy: -49.829 where: short stacking energy: -39.713 Base-Backbone interact. energy: 0.622 local terms energy: -70.953985 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -107.220138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.220138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.220138 (E_RNA) where: Base-Base interactions energy: -43.177 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.604 local terms energy: -63.439060 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -393.225771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225771 (E_RNA) where: Base-Base interactions energy: -265.954 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.016 local terms energy: -127.256449 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -382.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172133 (E_RNA) where: Base-Base interactions energy: -267.465 where: short stacking energy: -123.049 Base-Backbone interact. energy: -0.013 local terms energy: -114.693982 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -14.154 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -377.941480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.941480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.941480 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.178 local terms energy: -117.253303 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.092 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: 222 Temperature: 1.050000 Total energy: -375.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.295187 (E_RNA) where: Base-Base interactions energy: -256.334 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.262 local terms energy: -118.699387 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -354.409625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.409625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.409625 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -104.583 Base-Backbone interact. energy: -0.013 local terms energy: -118.263234 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -279.863625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.863625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.863625 (E_RNA) where: Base-Base interactions energy: -181.299 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.581 local terms energy: -97.983647 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -310.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.797804 (E_RNA) where: Base-Base interactions energy: -210.748 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.224 local terms energy: -99.826016 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -248.113088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.113088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.113088 (E_RNA) where: Base-Base interactions energy: -166.404 where: short stacking energy: -77.477 Base-Backbone interact. energy: -0.385 local terms energy: -81.324584 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -9.830 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -113.834536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.834536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.834536 (E_RNA) where: Base-Base interactions energy: -40.007 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.100 local terms energy: -73.727711 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: 3.621 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.028234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.028234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.028234 (E_RNA) where: Base-Base interactions energy: -62.910 where: short stacking energy: -36.764 Base-Backbone interact. energy: 3.187 local terms energy: -70.305471 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -384.724359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.724359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.724359 (E_RNA) where: Base-Base interactions energy: -261.900 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.551 local terms energy: -122.273803 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -389.472966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.472966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.472966 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.639 local terms energy: -123.019553 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -374.615070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.615070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.615070 (E_RNA) where: Base-Base interactions energy: -247.960 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.297 local terms energy: -126.358116 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -18.805 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: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -376.623611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623611 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.030 local terms energy: -119.926262 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -365.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.815052 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -107.261 Base-Backbone interact. energy: -1.752 local terms energy: -114.697308 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -304.593403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.593403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.593403 (E_RNA) where: Base-Base interactions energy: -199.224 where: short stacking energy: -88.957 Base-Backbone interact. energy: 0.793 local terms energy: -106.162566 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -26.058 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -251.942281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.942281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.942281 (E_RNA) where: Base-Base interactions energy: -165.770 where: short stacking energy: -61.431 Base-Backbone interact. energy: -1.375 local terms energy: -84.797595 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -251.227312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.227312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.227312 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -75.324 Base-Backbone interact. energy: -0.202 local terms energy: -81.834969 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -18.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -109.560035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.560035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.560035 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.205 local terms energy: -68.057434 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -103.750846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.750846 (E_RNA) where: Base-Base interactions energy: -42.950 where: short stacking energy: -27.391 Base-Backbone interact. energy: 0.116 local terms energy: -60.916218 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: 1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -385.959824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.959824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.959824 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -115.200 Base-Backbone interact. energy: -2.243 local terms energy: -122.404623 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.539 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -373.850823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.850823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.850823 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.859 local terms energy: -121.717850 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -377.744644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744644 (E_RNA) where: Base-Base interactions energy: -254.211 where: short stacking energy: -112.799 Base-Backbone interact. energy: -0.009 local terms energy: -123.524055 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.853 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: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -372.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575778 (E_RNA) where: Base-Base interactions energy: -254.891 where: short stacking energy: -116.509 Base-Backbone interact. energy: -0.491 local terms energy: -117.193464 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -331.892720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.892720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.892720 (E_RNA) where: Base-Base interactions energy: -220.723 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.489 local terms energy: -110.681629 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -362.216670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216670 (E_RNA) where: Base-Base interactions energy: -248.383 where: short stacking energy: -112.542 Base-Backbone interact. energy: -0.054 local terms energy: -113.779389 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -252.021229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.021229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.021229 (E_RNA) where: Base-Base interactions energy: -172.247 where: short stacking energy: -74.703 Base-Backbone interact. energy: -0.983 local terms energy: -78.791236 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -252.405665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.405665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.405665 (E_RNA) where: Base-Base interactions energy: -152.784 where: short stacking energy: -73.401 Base-Backbone interact. energy: -1.526 local terms energy: -98.095378 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -109.393304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.393304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.393304 (E_RNA) where: Base-Base interactions energy: -32.294 where: short stacking energy: -28.895 Base-Backbone interact. energy: 1.100 local terms energy: -78.199633 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -100.792369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.792369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.792369 (E_RNA) where: Base-Base interactions energy: -43.930 where: short stacking energy: -25.936 Base-Backbone interact. energy: 0.687 local terms energy: -57.549886 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: 7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -390.377820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.377820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.377820 (E_RNA) where: Base-Base interactions energy: -267.595 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.565 local terms energy: -122.217883 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.198 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: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -383.411036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411036 (E_RNA) where: Base-Base interactions energy: -264.117 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.073 local terms energy: -119.220798 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -370.018923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.018923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018923 (E_RNA) where: Base-Base interactions energy: -257.713 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.274 local terms energy: -112.032356 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -376.323133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.323133 (E_RNA) where: Base-Base interactions energy: -253.633 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.578 local terms energy: -122.112486 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -334.851423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.851423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.851423 (E_RNA) where: Base-Base interactions energy: -226.196 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.499 local terms energy: -108.156068 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -13.978 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: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -281.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.320540 (E_RNA) where: Base-Base interactions energy: -184.196 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.396 local terms energy: -96.728291 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -18.144 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -351.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.694812 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -106.519 Base-Backbone interact. energy: -0.264 local terms energy: -104.207950 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -17.285 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -264.327347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.327347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.327347 (E_RNA) where: Base-Base interactions energy: -166.505 where: short stacking energy: -76.195 Base-Backbone interact. energy: -0.064 local terms energy: -97.758541 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -22.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -115.381494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.381494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.381494 (E_RNA) where: Base-Base interactions energy: -43.104 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.233 local terms energy: -72.043801 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -7.630 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: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -98.869293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.869293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.869293 (E_RNA) where: Base-Base interactions energy: -45.268 where: short stacking energy: -32.385 Base-Backbone interact. energy: 1.351 local terms energy: -54.952565 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -0.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -394.622429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.622429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.622429 (E_RNA) where: Base-Base interactions energy: -271.234 where: short stacking energy: -128.313 Base-Backbone interact. energy: -0.265 local terms energy: -123.122987 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -385.719951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.719951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.719951 (E_RNA) where: Base-Base interactions energy: -267.651 where: short stacking energy: -111.986 Base-Backbone interact. energy: 0.227 local terms energy: -118.296411 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -16.670 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: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -380.321096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.321096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.321096 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.642 local terms energy: -115.537485 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -17.414 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: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -371.189452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.189452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.189452 (E_RNA) where: Base-Base interactions energy: -248.730 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.308 local terms energy: -122.151608 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -324.808811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.808811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.808811 (E_RNA) where: Base-Base interactions energy: -226.724 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.208 local terms energy: -97.876712 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -298.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.092063 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -87.098 Base-Backbone interact. energy: -0.008 local terms energy: -94.606855 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -350.681745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.681745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.681745 (E_RNA) where: Base-Base interactions energy: -240.221 where: short stacking energy: -100.555 Base-Backbone interact. energy: -0.309 local terms energy: -110.152341 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -271.279221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279221 (E_RNA) where: Base-Base interactions energy: -176.519 where: short stacking energy: -81.516 Base-Backbone interact. energy: -0.140 local terms energy: -94.619936 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -24.615 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -112.300899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300899 (E_RNA) where: Base-Base interactions energy: -38.905 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.882 local terms energy: -72.514409 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -122.264466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.264466 (E_RNA) where: Base-Base interactions energy: -41.610 where: short stacking energy: -39.928 Base-Backbone interact. energy: -0.410 local terms energy: -80.244645 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -385.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.546874 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.594 local terms energy: -122.280672 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -385.113810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.113810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.113810 (E_RNA) where: Base-Base interactions energy: -270.539 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.059 local terms energy: -114.515258 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -20.344 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: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -373.615195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.615195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.615195 (E_RNA) where: Base-Base interactions energy: -259.262 where: short stacking energy: -116.844 Base-Backbone interact. energy: -0.340 local terms energy: -114.013584 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.602 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: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -366.937971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.937971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.937971 (E_RNA) where: Base-Base interactions energy: -254.207 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.003 local terms energy: -112.728053 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -335.976313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.976313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.976313 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.918 local terms energy: -106.703104 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -340.329143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.329143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.329143 (E_RNA) where: Base-Base interactions energy: -229.704 where: short stacking energy: -99.187 Base-Backbone interact. energy: 0.706 local terms energy: -111.331148 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -17.309 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -295.283076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.283076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283076 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -91.532 Base-Backbone interact. energy: -0.797 local terms energy: -93.936507 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.909 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: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -253.552411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.552411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.552411 (E_RNA) where: Base-Base interactions energy: -162.622 where: short stacking energy: -73.345 Base-Backbone interact. energy: -0.254 local terms energy: -90.676627 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -19.258 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: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -117.816448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.816448 (E_RNA) where: Base-Base interactions energy: -49.278 where: short stacking energy: -49.278 Base-Backbone interact. energy: 0.412 local terms energy: -68.950118 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -106.315393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.315393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315393 (E_RNA) where: Base-Base interactions energy: -32.200 where: short stacking energy: -26.839 Base-Backbone interact. energy: -0.139 local terms energy: -73.976520 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -390.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.588519 (E_RNA) where: Base-Base interactions energy: -267.735 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.619 local terms energy: -122.234769 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -391.750276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.750276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.750276 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -119.125 Base-Backbone interact. energy: -0.656 local terms energy: -124.141239 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -13.307 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -363.286974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.286974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.286974 (E_RNA) where: Base-Base interactions energy: -250.202 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.005 local terms energy: -113.079913 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -365.199094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.199094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.199094 (E_RNA) where: Base-Base interactions energy: -252.919 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.487 local terms energy: -111.792805 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -362.063042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.063042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.063042 (E_RNA) where: Base-Base interactions energy: -243.672 where: short stacking energy: -105.528 Base-Backbone interact. energy: -0.000 local terms energy: -118.390832 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -326.054293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.054293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.054293 (E_RNA) where: Base-Base interactions energy: -218.400 where: short stacking energy: -101.127 Base-Backbone interact. energy: -0.917 local terms energy: -106.738182 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -28.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -285.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.109171 (E_RNA) where: Base-Base interactions energy: -188.896 where: short stacking energy: -83.802 Base-Backbone interact. energy: 0.222 local terms energy: -96.435345 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -244.818712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.818712 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -70.417 Base-Backbone interact. energy: -0.336 local terms energy: -85.956703 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -14.590 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -111.164067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.164067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.164067 (E_RNA) where: Base-Base interactions energy: -36.109 where: short stacking energy: -21.512 Base-Backbone interact. energy: 0.686 local terms energy: -75.741477 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: 3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -110.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.916714 (E_RNA) where: Base-Base interactions energy: -48.544 where: short stacking energy: -33.013 Base-Backbone interact. energy: -0.781 local terms energy: -61.591955 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -395.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695889 (E_RNA) where: Base-Base interactions energy: -281.070 where: short stacking energy: -124.203 Base-Backbone interact. energy: 0.192 local terms energy: -114.817713 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -387.529985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.529985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.529985 (E_RNA) where: Base-Base interactions energy: -258.095 where: short stacking energy: -122.435 Base-Backbone interact. energy: -0.291 local terms energy: -129.144268 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -375.879632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.879632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.879632 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.015 local terms energy: -113.945925 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -17.871 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -371.239235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239235 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -109.913 Base-Backbone interact. energy: -0.001 local terms energy: -120.783830 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.363 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -371.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.487500 (E_RNA) where: Base-Base interactions energy: -258.820 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.235 local terms energy: -112.432720 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -303.322343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.322343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.322343 (E_RNA) where: Base-Base interactions energy: -197.274 where: short stacking energy: -85.283 Base-Backbone interact. energy: 0.592 local terms energy: -106.640064 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -293.484154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.484154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.484154 (E_RNA) where: Base-Base interactions energy: -205.827 where: short stacking energy: -78.825 Base-Backbone interact. energy: -0.360 local terms energy: -87.297604 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -17.659 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: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -237.347550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.347550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.347550 (E_RNA) where: Base-Base interactions energy: -141.439 where: short stacking energy: -71.876 Base-Backbone interact. energy: -0.338 local terms energy: -95.570908 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -20.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -115.278016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.278016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.278016 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -25.448 Base-Backbone interact. energy: 2.654 local terms energy: -66.024668 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: 2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -115.996731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.996731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.996731 (E_RNA) where: Base-Base interactions energy: -46.112 where: short stacking energy: -31.724 Base-Backbone interact. energy: -0.601 local terms energy: -69.283747 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: 2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -400.407787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.407787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.407787 (E_RNA) where: Base-Base interactions energy: -271.301 where: short stacking energy: -118.723 Base-Backbone interact. energy: 0.811 local terms energy: -129.917665 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -387.316967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.316967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.316967 (E_RNA) where: Base-Base interactions energy: -262.997 where: short stacking energy: -123.825 Base-Backbone interact. energy: -1.079 local terms energy: -123.241219 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -373.985360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.985360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.985360 (E_RNA) where: Base-Base interactions energy: -262.254 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.054 local terms energy: -111.677593 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -366.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.222705 (E_RNA) where: Base-Base interactions energy: -261.615 where: short stacking energy: -111.364 Base-Backbone interact. energy: -0.279 local terms energy: -104.328033 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -316.714853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.714853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.714853 (E_RNA) where: Base-Base interactions energy: -198.759 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.121 local terms energy: -117.835273 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -25.812 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -351.109001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.109001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.109001 (E_RNA) where: Base-Base interactions energy: -250.826 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.054 local terms energy: -100.229798 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.386 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -308.245431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.245431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.245431 (E_RNA) where: Base-Base interactions energy: -209.625 where: short stacking energy: -82.698 Base-Backbone interact. energy: -0.252 local terms energy: -98.368572 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -228.780505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.780505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780505 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -72.825 Base-Backbone interact. energy: -0.948 local terms energy: -85.165747 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -121.780673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.780673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.780673 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -37.437 Base-Backbone interact. energy: -0.832 local terms energy: -75.311820 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -106.016916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.016916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016916 (E_RNA) where: Base-Base interactions energy: -40.784 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.487 local terms energy: -64.746348 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.266 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: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -386.524748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.524748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.524748 (E_RNA) where: Base-Base interactions energy: -266.201 where: short stacking energy: -123.699 Base-Backbone interact. energy: -0.001 local terms energy: -120.322132 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -387.799654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.799654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.799654 (E_RNA) where: Base-Base interactions energy: -265.693 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.015 local terms energy: -122.091075 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.118 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -377.009265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.009265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.009265 (E_RNA) where: Base-Base interactions energy: -251.532 where: short stacking energy: -113.114 Base-Backbone interact. energy: -2.862 local terms energy: -122.615113 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -336.567114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567114 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -106.582 Base-Backbone interact. energy: 1.705 local terms energy: -118.976624 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -367.953309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.953309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.953309 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.008 local terms energy: -122.590277 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -297.175140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.175140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.175140 (E_RNA) where: Base-Base interactions energy: -208.899 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.055 local terms energy: -88.221129 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -344.229280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.229280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.229280 (E_RNA) where: Base-Base interactions energy: -236.368 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.251 local terms energy: -107.610491 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -29.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -231.877059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.877059 (E_RNA) where: Base-Base interactions energy: -141.474 where: short stacking energy: -61.913 Base-Backbone interact. energy: -0.763 local terms energy: -89.640159 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -15.081 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -121.135381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.135381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.135381 (E_RNA) where: Base-Base interactions energy: -64.275 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.261 local terms energy: -56.599747 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: 1.176 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: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -106.412539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.412539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.412539 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -34.746 Base-Backbone interact. energy: 0.902 local terms energy: -64.421674 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -17.979 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -399.047174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.047174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.047174 (E_RNA) where: Base-Base interactions energy: -270.418 where: short stacking energy: -124.390 Base-Backbone interact. energy: -0.044 local terms energy: -128.584630 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -382.948049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.948049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.948049 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -116.382 Base-Backbone interact. energy: -0.465 local terms energy: -120.083017 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -30.759 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: 232 Temperature: 1.000000 Total energy: -378.841256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841256 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.075 local terms energy: -119.485972 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -326.440260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.440260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.440260 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -98.013 Base-Backbone interact. energy: -1.048 local terms energy: -117.938284 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -374.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.473176 (E_RNA) where: Base-Base interactions energy: -249.594 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.273 local terms energy: -124.606494 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -312.473593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.473593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.473593 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.135 local terms energy: -89.584009 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -324.137160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137160 (E_RNA) where: Base-Base interactions energy: -216.788 where: short stacking energy: -94.162 Base-Backbone interact. energy: -0.318 local terms energy: -107.031182 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -26.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -241.498497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.498497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.498497 (E_RNA) where: Base-Base interactions energy: -156.532 where: short stacking energy: -80.084 Base-Backbone interact. energy: 2.415 local terms energy: -87.381778 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -16.619 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -116.672547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672547 (E_RNA) where: Base-Base interactions energy: -47.255 where: short stacking energy: -42.736 Base-Backbone interact. energy: 0.688 local terms energy: -70.105457 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -120.722045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.722045 (E_RNA) where: Base-Base interactions energy: -61.225 where: short stacking energy: -32.042 Base-Backbone interact. energy: 0.560 local terms energy: -60.057744 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -388.569374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.569374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.569374 (E_RNA) where: Base-Base interactions energy: -264.728 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.000 local terms energy: -123.841147 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.350 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: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -384.504069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.504069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.504069 (E_RNA) where: Base-Base interactions energy: -262.010 where: short stacking energy: -119.808 Base-Backbone interact. energy: -0.283 local terms energy: -122.210822 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -19.240 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -378.275938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275938 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -114.611 Base-Backbone interact. energy: -0.368 local terms energy: -121.194059 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.664 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -369.341036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.341036 (E_RNA) where: Base-Base interactions energy: -247.751 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.018 local terms energy: -121.572523 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -309.578385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.578385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.578385 (E_RNA) where: Base-Base interactions energy: -213.132 where: short stacking energy: -98.678 Base-Backbone interact. energy: 0.278 local terms energy: -96.723708 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.786 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: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -325.412832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.412832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.412832 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.455 local terms energy: -106.422038 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -294.270115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.270115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.270115 (E_RNA) where: Base-Base interactions energy: -194.833 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.475 local terms energy: -98.962242 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -242.102603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.102603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.102603 (E_RNA) where: Base-Base interactions energy: -156.135 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.255 local terms energy: -85.712719 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -9.636 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: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -125.345882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.345882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.345882 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -39.808 Base-Backbone interact. energy: -0.262 local terms energy: -65.294350 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.795 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -111.828112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.828112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.828112 (E_RNA) where: Base-Base interactions energy: -42.286 where: short stacking energy: -36.476 Base-Backbone interact. energy: 1.320 local terms energy: -70.862328 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: 2.071 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: 234 Temperature: 0.900000 Total energy: -395.087082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.087082 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -121.860 Base-Backbone interact. energy: 0.115 local terms energy: -140.461493 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -379.225643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.225643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.225643 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -120.484 Base-Backbone interact. energy: -0.068 local terms energy: -123.417252 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -370.136345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.136345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.136345 (E_RNA) where: Base-Base interactions energy: -252.492 where: short stacking energy: -102.676 Base-Backbone interact. energy: -0.000 local terms energy: -117.643722 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -377.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.319602 (E_RNA) where: Base-Base interactions energy: -254.404 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.003 local terms energy: -122.912421 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -311.827179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.827179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.827179 (E_RNA) where: Base-Base interactions energy: -207.224 where: short stacking energy: -91.631 Base-Backbone interact. energy: -2.911 local terms energy: -101.692668 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -321.795823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.795823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.795823 (E_RNA) where: Base-Base interactions energy: -221.017 where: short stacking energy: -100.509 Base-Backbone interact. energy: -0.184 local terms energy: -100.594732 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -24.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -286.738247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.738247 (E_RNA) where: Base-Base interactions energy: -198.048 where: short stacking energy: -81.344 Base-Backbone interact. energy: -0.244 local terms energy: -88.446901 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -6.340 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -228.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.261145 (E_RNA) where: Base-Base interactions energy: -144.053 where: short stacking energy: -70.905 Base-Backbone interact. energy: -0.740 local terms energy: -83.468394 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -8.966 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -16.530 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: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -132.902891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.902891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.902891 (E_RNA) where: Base-Base interactions energy: -63.963 where: short stacking energy: -39.440 Base-Backbone interact. energy: -0.373 local terms energy: -68.567172 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -106.633933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633933 (E_RNA) where: Base-Base interactions energy: -47.288 where: short stacking energy: -26.056 Base-Backbone interact. energy: -0.278 local terms energy: -59.067929 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: 1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -394.234238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.234238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.234238 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -119.610 Base-Backbone interact. energy: -0.006 local terms energy: -131.567315 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.138 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: 235 Temperature: 0.950000 Total energy: -387.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431925 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.000 local terms energy: -124.634212 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.914 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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -383.196720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196720 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.873 local terms energy: -129.152187 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -360.585096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.585096 (E_RNA) where: Base-Base interactions energy: -237.662 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.292 local terms energy: -122.631140 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -331.319986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.319986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.319986 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -89.969 Base-Backbone interact. energy: 1.623 local terms energy: -102.449454 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -315.377602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.377602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.377602 (E_RNA) where: Base-Base interactions energy: -207.314 where: short stacking energy: -92.177 Base-Backbone interact. energy: 0.181 local terms energy: -108.245490 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -259.783170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.783170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.783170 (E_RNA) where: Base-Base interactions energy: -166.818 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.627 local terms energy: -92.339046 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -18.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -246.480217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.480217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.480217 (E_RNA) where: Base-Base interactions energy: -166.261 where: short stacking energy: -64.666 Base-Backbone interact. energy: 0.531 local terms energy: -80.750017 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -133.882035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.882035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.882035 (E_RNA) where: Base-Base interactions energy: -56.169 where: short stacking energy: -44.414 Base-Backbone interact. energy: -1.446 local terms energy: -76.267585 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -4.785 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -105.553589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.553589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.553589 (E_RNA) where: Base-Base interactions energy: -42.941 where: short stacking energy: -28.827 Base-Backbone interact. energy: -0.777 local terms energy: -61.835186 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -1.013 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -390.220676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.220676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220676 (E_RNA) where: Base-Base interactions energy: -264.148 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.028 local terms energy: -126.043949 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -397.202093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.202093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.202093 (E_RNA) where: Base-Base interactions energy: -265.733 where: short stacking energy: -125.051 Base-Backbone interact. energy: -0.006 local terms energy: -131.463641 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -386.560413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.560413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560413 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -116.217 Base-Backbone interact. energy: -0.001 local terms energy: -122.785766 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -364.194257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.194257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.194257 (E_RNA) where: Base-Base interactions energy: -239.800 where: short stacking energy: -106.503 Base-Backbone interact. energy: -0.271 local terms energy: -124.122620 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -344.534866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.534866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.534866 (E_RNA) where: Base-Base interactions energy: -240.940 where: short stacking energy: -104.528 Base-Backbone interact. energy: -1.188 local terms energy: -102.407112 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -25.982 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -330.710602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.710602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.710602 (E_RNA) where: Base-Base interactions energy: -230.066 where: short stacking energy: -98.468 Base-Backbone interact. energy: -0.653 local terms energy: -99.991575 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -27.827 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: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -255.107941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.107941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.107941 (E_RNA) where: Base-Base interactions energy: -163.512 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.791 local terms energy: -90.805113 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -17.488 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: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -218.682453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.682453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.682453 (E_RNA) where: Base-Base interactions energy: -135.576 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.070 local terms energy: -83.036487 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -126.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.592201 (E_RNA) where: Base-Base interactions energy: -61.573 where: short stacking energy: -58.078 Base-Backbone interact. energy: 2.509 local terms energy: -67.528316 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -5.377 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -103.718158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.718158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.718158 (E_RNA) where: Base-Base interactions energy: -23.007 where: short stacking energy: -19.971 Base-Backbone interact. energy: -0.282 local terms energy: -80.430036 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -387.934739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.934739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.934739 (E_RNA) where: Base-Base interactions energy: -262.628 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.660 local terms energy: -124.646818 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -387.331905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.331905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.331905 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.000 local terms energy: -127.833477 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -381.965933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.965933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.965933 (E_RNA) where: Base-Base interactions energy: -264.114 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.060 local terms energy: -117.792441 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.896 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -365.352349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.352349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.352349 (E_RNA) where: Base-Base interactions energy: -249.507 where: short stacking energy: -104.154 Base-Backbone interact. energy: -0.005 local terms energy: -115.839759 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -368.573242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573242 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.100 local terms energy: -111.035082 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -33.845 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -308.251411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.251411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.251411 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -86.575 Base-Backbone interact. energy: -0.037 local terms energy: -111.774286 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -238.213292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.213292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.213292 (E_RNA) where: Base-Base interactions energy: -159.317 where: short stacking energy: -64.292 Base-Backbone interact. energy: 0.010 local terms energy: -78.906612 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -13.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -278.907360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.907360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.907360 (E_RNA) where: Base-Base interactions energy: -174.461 where: short stacking energy: -75.923 Base-Backbone interact. energy: -0.366 local terms energy: -104.080040 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -112.440305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.440305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.440305 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.730 local terms energy: -75.760537 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -106.837864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.837864 (E_RNA) where: Base-Base interactions energy: -35.197 where: short stacking energy: -33.520 Base-Backbone interact. energy: 1.204 local terms energy: -72.844688 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -387.055396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055396 (E_RNA) where: Base-Base interactions energy: -265.859 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.200 local terms energy: -119.996810 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -386.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330470 (E_RNA) where: Base-Base interactions energy: -258.115 where: short stacking energy: -123.063 Base-Backbone interact. energy: -0.003 local terms energy: -128.211855 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -388.888760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.888760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.888760 (E_RNA) where: Base-Base interactions energy: -259.276 where: short stacking energy: -123.409 Base-Backbone interact. energy: -1.497 local terms energy: -128.115943 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -365.145961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.145961 (E_RNA) where: Base-Base interactions energy: -252.902 where: short stacking energy: -114.320 Base-Backbone interact. energy: -0.003 local terms energy: -112.240287 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -335.367635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.367635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367635 (E_RNA) where: Base-Base interactions energy: -219.569 where: short stacking energy: -96.992 Base-Backbone interact. energy: -1.338 local terms energy: -114.460567 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -16.445 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -352.359721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.359721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359721 (E_RNA) where: Base-Base interactions energy: -232.060 where: short stacking energy: -107.359 Base-Backbone interact. energy: -1.244 local terms energy: -119.055094 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -277.606717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.606717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.606717 (E_RNA) where: Base-Base interactions energy: -188.548 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.620 local terms energy: -88.439031 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -15.682 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -237.664346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.664346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.664346 (E_RNA) where: Base-Base interactions energy: -151.904 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.732 local terms energy: -85.028455 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -16.703 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -118.308910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.308910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.308910 (E_RNA) where: Base-Base interactions energy: -45.160 where: short stacking energy: -23.484 Base-Backbone interact. energy: -1.601 local terms energy: -71.548337 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -11.806 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: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -114.374838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.374838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.374838 (E_RNA) where: Base-Base interactions energy: -47.966 where: short stacking energy: -38.638 Base-Backbone interact. energy: -0.195 local terms energy: -66.214111 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: 0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -395.312779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312779 (E_RNA) where: Base-Base interactions energy: -269.883 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.103 local terms energy: -125.326761 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -19.933 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -384.536153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.536153 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.011 local terms energy: -121.939251 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -385.780398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.780398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.780398 (E_RNA) where: Base-Base interactions energy: -258.937 where: short stacking energy: -121.827 Base-Backbone interact. energy: -0.306 local terms energy: -126.537754 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -334.909067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.909067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.909067 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -99.233 Base-Backbone interact. energy: -0.153 local terms energy: -110.973859 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.730 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -353.317995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.317995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.317995 (E_RNA) where: Base-Base interactions energy: -238.630 where: short stacking energy: -102.484 Base-Backbone interact. energy: -0.497 local terms energy: -114.191152 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -358.449451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.449451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.449451 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -107.624 Base-Backbone interact. energy: -0.059 local terms energy: -103.003295 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -289.182336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.182336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.182336 (E_RNA) where: Base-Base interactions energy: -205.094 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.938 local terms energy: -83.150476 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -253.304639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.304639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.304639 (E_RNA) where: Base-Base interactions energy: -161.653 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.544 local terms energy: -91.107660 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -115.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.566219 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -40.505 Base-Backbone interact. energy: 0.568 local terms energy: -59.240053 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -113.989984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.989984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.989984 (E_RNA) where: Base-Base interactions energy: -48.857 where: short stacking energy: -46.801 Base-Backbone interact. energy: 2.391 local terms energy: -67.524415 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -395.266141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.266141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.266141 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -119.807 Base-Backbone interact. energy: -0.443 local terms energy: -132.036141 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -387.670951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.670951 (E_RNA) where: Base-Base interactions energy: -263.715 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.298 local terms energy: -123.657106 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -371.656233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.656233 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.036 local terms energy: -112.897860 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -320.529451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.529451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.529451 (E_RNA) where: Base-Base interactions energy: -205.805 where: short stacking energy: -94.128 Base-Backbone interact. energy: -1.264 local terms energy: -113.460206 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -365.947135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.947135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.947135 (E_RNA) where: Base-Base interactions energy: -245.845 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.212 local terms energy: -119.890422 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.726 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -341.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.496906 (E_RNA) where: Base-Base interactions energy: -237.967 where: short stacking energy: -88.711 Base-Backbone interact. energy: -0.042 local terms energy: -103.487786 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -320.436500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.436500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436500 (E_RNA) where: Base-Base interactions energy: -211.385 where: short stacking energy: -85.702 Base-Backbone interact. energy: -0.020 local terms energy: -109.032230 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -11.554 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -221.299453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.299453 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -59.149 Base-Backbone interact. energy: -0.003 local terms energy: -92.528121 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -110.178700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.178700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.178700 (E_RNA) where: Base-Base interactions energy: -36.021 where: short stacking energy: -29.894 Base-Backbone interact. energy: -0.833 local terms energy: -73.324264 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -105.630992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630992 (E_RNA) where: Base-Base interactions energy: -38.907 where: short stacking energy: -26.247 Base-Backbone interact. energy: -0.357 local terms energy: -66.366361 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -5.610 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -398.145710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.145710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.145710 (E_RNA) where: Base-Base interactions energy: -267.090 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.596 local terms energy: -130.459644 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -372.395815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395815 (E_RNA) where: Base-Base interactions energy: -257.546 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.630 local terms energy: -114.219461 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -32.867 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: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -385.229034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.229034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.229034 (E_RNA) where: Base-Base interactions energy: -265.043 where: short stacking energy: -114.885 Base-Backbone interact. energy: -0.000 local terms energy: -120.185583 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -373.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.125796 (E_RNA) where: Base-Base interactions energy: -249.435 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.032 local terms energy: -123.657976 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -319.631689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.631689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.631689 (E_RNA) where: Base-Base interactions energy: -212.014 where: short stacking energy: -98.961 Base-Backbone interact. energy: -0.261 local terms energy: -107.356291 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -353.831782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.831782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.831782 (E_RNA) where: Base-Base interactions energy: -242.401 where: short stacking energy: -112.938 Base-Backbone interact. energy: -0.012 local terms energy: -111.419440 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -293.714419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.714419 (E_RNA) where: Base-Base interactions energy: -196.644 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.097 local terms energy: -96.973652 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -28.625 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -227.524731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524731 (E_RNA) where: Base-Base interactions energy: -145.594 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.155 local terms energy: -81.775696 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -2.855 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -117.975835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.975835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.975835 (E_RNA) where: Base-Base interactions energy: -42.463 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.402 local terms energy: -75.111217 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -106.452769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.452769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452769 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -24.710 Base-Backbone interact. energy: 0.828 local terms energy: -68.889911 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.623 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -396.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.702628 (E_RNA) where: Base-Base interactions energy: -268.227 where: short stacking energy: -120.313 Base-Backbone interact. energy: -0.024 local terms energy: -128.451597 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -374.283644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.283644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283644 (E_RNA) where: Base-Base interactions energy: -249.121 where: short stacking energy: -110.521 Base-Backbone interact. energy: -1.236 local terms energy: -123.927169 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.346 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -384.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769922 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.158 local terms energy: -131.733710 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -369.433023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.433023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.433023 (E_RNA) where: Base-Base interactions energy: -244.389 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.149 local terms energy: -124.895237 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -352.235218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.235218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.235218 (E_RNA) where: Base-Base interactions energy: -244.595 where: short stacking energy: -109.674 Base-Backbone interact. energy: -1.067 local terms energy: -106.573294 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -298.910951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.910951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.910951 (E_RNA) where: Base-Base interactions energy: -198.866 where: short stacking energy: -87.811 Base-Backbone interact. energy: -1.780 local terms energy: -98.264470 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -24.441 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: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -309.447194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.447194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.447194 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -87.314 Base-Backbone interact. energy: -1.099 local terms energy: -101.392331 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -219.807373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.807373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.807373 (E_RNA) where: Base-Base interactions energy: -135.760 where: short stacking energy: -60.513 Base-Backbone interact. energy: -1.265 local terms energy: -82.782548 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -113.303353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303353 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -40.952 Base-Backbone interact. energy: 5.392 local terms energy: -73.575307 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -101.720419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.720419 (E_RNA) where: Base-Base interactions energy: -30.964 where: short stacking energy: -24.819 Base-Backbone interact. energy: -1.722 local terms energy: -69.034420 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: 3.556 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -395.064575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.064575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064575 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.039 local terms energy: -128.385717 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -370.666004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666004 (E_RNA) where: Base-Base interactions energy: -260.232 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.006 local terms energy: -110.428347 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -365.397562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.397562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.397562 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.083 local terms energy: -119.786576 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -384.395021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395021 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.277 local terms energy: -125.251137 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -17.650 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -360.598808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.598808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.598808 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -99.443 Base-Backbone interact. energy: 0.177 local terms energy: -115.433032 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -316.971434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971434 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.349 local terms energy: -107.925049 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -311.469781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.469781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.469781 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.210 local terms energy: -101.264104 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -14.130 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -210.383153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383153 (E_RNA) where: Base-Base interactions energy: -121.566 where: short stacking energy: -63.569 Base-Backbone interact. energy: -1.169 local terms energy: -87.648372 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -131.361591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.361591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.361591 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -19.501 Base-Backbone interact. energy: -0.806 local terms energy: -74.413264 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -0.298 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: 243 Temperature: 1.350000 Total energy: -105.935110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.935110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.935110 (E_RNA) where: Base-Base interactions energy: -35.791 where: short stacking energy: -34.290 Base-Backbone interact. energy: -0.207 local terms energy: -69.937709 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -393.475989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.475989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.475989 (E_RNA) where: Base-Base interactions energy: -265.821 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.064 local terms energy: -127.591764 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -388.907480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.907480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.907480 (E_RNA) where: Base-Base interactions energy: -263.963 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.037 local terms energy: -124.907200 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -367.826144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.826144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.826144 (E_RNA) where: Base-Base interactions energy: -248.419 where: short stacking energy: -109.396 Base-Backbone interact. energy: -0.665 local terms energy: -118.742353 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -362.754741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.754741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.754741 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.049 local terms energy: -118.818369 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -370.133802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.133802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.133802 (E_RNA) where: Base-Base interactions energy: -253.008 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.260 local terms energy: -116.866369 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -343.196091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.196091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.196091 (E_RNA) where: Base-Base interactions energy: -230.088 where: short stacking energy: -101.895 Base-Backbone interact. energy: -0.040 local terms energy: -113.067797 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -278.701573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.701573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.701573 (E_RNA) where: Base-Base interactions energy: -182.677 where: short stacking energy: -81.259 Base-Backbone interact. energy: 0.156 local terms energy: -96.179919 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -22.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -192.187579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.187579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.187579 (E_RNA) where: Base-Base interactions energy: -103.432 where: short stacking energy: -51.885 Base-Backbone interact. energy: -0.177 local terms energy: -88.578816 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -14.290 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: 244 Temperature: 1.300000 Total energy: -121.577272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.577272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.577272 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -45.459 Base-Backbone interact. energy: -3.292 local terms energy: -70.138630 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -113.103203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.103203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.103203 (E_RNA) where: Base-Base interactions energy: -39.838 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.453 local terms energy: -72.813037 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.648781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.648781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.648781 (E_RNA) where: Base-Base interactions energy: -273.642 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.045 local terms energy: -121.961789 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -36.292 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -383.141184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.141184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.141184 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -116.244 Base-Backbone interact. energy: -0.002 local terms energy: -116.008594 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -34.146 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -381.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.085814 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -123.510 Base-Backbone interact. energy: 1.889 local terms energy: -124.589051 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.320 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -370.757330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757330 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.049 local terms energy: -113.472686 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -14.463 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: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -349.237835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237835 (E_RNA) where: Base-Base interactions energy: -237.159 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.029 local terms energy: -112.049872 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -353.603510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.603510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.603510 (E_RNA) where: Base-Base interactions energy: -238.376 where: short stacking energy: -104.503 Base-Backbone interact. energy: -1.444 local terms energy: -113.783989 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -298.676392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.676392 (E_RNA) where: Base-Base interactions energy: -205.580 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.021 local terms energy: -93.075514 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -11.871 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -177.641365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.641365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.641365 (E_RNA) where: Base-Base interactions energy: -93.895 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.004 local terms energy: -83.742281 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -14.886 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: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -101.727169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.727169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.727169 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -32.793 Base-Backbone interact. energy: 1.226 local terms energy: -68.200739 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: 1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -109.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.098693 (E_RNA) where: Base-Base interactions energy: -43.024 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.275 local terms energy: -65.799131 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -4.347 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: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -398.612928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.612928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.612928 (E_RNA) where: Base-Base interactions energy: -271.104 where: short stacking energy: -125.687 Base-Backbone interact. energy: -1.602 local terms energy: -125.907001 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -40.011 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -390.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.886470 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.001 local terms energy: -125.621118 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -374.331686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331686 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -113.082 Base-Backbone interact. energy: -0.280 local terms energy: -116.316110 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -370.850781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.850781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.850781 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -106.237 Base-Backbone interact. energy: -0.614 local terms energy: -123.172110 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -358.392578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.392578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.392578 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -106.208 Base-Backbone interact. energy: -0.086 local terms energy: -116.319255 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -16.482 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: 246 Temperature: 1.150000 Total energy: -347.427609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.427609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.427609 (E_RNA) where: Base-Base interactions energy: -236.997 where: short stacking energy: -107.251 Base-Backbone interact. energy: -0.342 local terms energy: -110.088871 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -274.517184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.517184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.517184 (E_RNA) where: Base-Base interactions energy: -173.636 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.363 local terms energy: -100.518044 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -229.964652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.964652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.964652 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -56.983 Base-Backbone interact. energy: -3.074 local terms energy: -71.769381 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -115.633101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.633101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.633101 (E_RNA) where: Base-Base interactions energy: -43.331 where: short stacking energy: -33.663 Base-Backbone interact. energy: -0.836 local terms energy: -71.466547 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -1.235 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -101.936895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.936895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.936895 (E_RNA) where: Base-Base interactions energy: -43.237 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.095 local terms energy: -58.605071 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: 2.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -395.950834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.950834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.950834 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -121.634 Base-Backbone interact. energy: -0.007 local terms energy: -127.019806 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -393.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046627 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -114.654 Base-Backbone interact. energy: -0.425 local terms energy: -136.806844 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.974 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -380.432377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.432377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.432377 (E_RNA) where: Base-Base interactions energy: -268.400 where: short stacking energy: -125.732 Base-Backbone interact. energy: -0.005 local terms energy: -112.027523 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -359.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.765034 (E_RNA) where: Base-Base interactions energy: -244.881 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.008 local terms energy: -114.876287 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -373.522761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.522761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.522761 (E_RNA) where: Base-Base interactions energy: -256.433 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.004 local terms energy: -117.086263 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -38.326 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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -356.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.988242 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -105.432 Base-Backbone interact. energy: -0.196 local terms energy: -111.404423 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -33.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -284.659131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.659131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.659131 (E_RNA) where: Base-Base interactions energy: -191.948 where: short stacking energy: -82.480 Base-Backbone interact. energy: 0.351 local terms energy: -93.062134 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -247.256318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.256318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.256318 (E_RNA) where: Base-Base interactions energy: -157.067 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.475 local terms energy: -89.714014 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -129.416902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.416902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.416902 (E_RNA) where: Base-Base interactions energy: -59.407 where: short stacking energy: -46.753 Base-Backbone interact. energy: -0.367 local terms energy: -69.641950 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -112.451736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.451736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.451736 (E_RNA) where: Base-Base interactions energy: -50.995 where: short stacking energy: -24.378 Base-Backbone interact. energy: -2.873 local terms energy: -58.583855 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -2.710 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -1.340 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: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -392.857594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.857594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.857594 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -124.348 Base-Backbone interact. energy: -0.005 local terms energy: -125.024038 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -14.977 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -391.854913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854913 (E_RNA) where: Base-Base interactions energy: -263.447 where: short stacking energy: -116.980 Base-Backbone interact. energy: -1.953 local terms energy: -126.454837 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -379.990308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990308 (E_RNA) where: Base-Base interactions energy: -263.053 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.131 local terms energy: -116.806205 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -368.098597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.098597 (E_RNA) where: Base-Base interactions energy: -250.783 where: short stacking energy: -114.486 Base-Backbone interact. energy: 0.457 local terms energy: -117.772756 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -365.034452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034452 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -103.663 Base-Backbone interact. energy: -0.205 local terms energy: -123.078007 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -36.916 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: 248 Temperature: 1.150000 Total energy: -359.573464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.573464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.573464 (E_RNA) where: Base-Base interactions energy: -247.445 where: short stacking energy: -98.941 Base-Backbone interact. energy: -0.506 local terms energy: -111.622265 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -16.601 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -272.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.016054 (E_RNA) where: Base-Base interactions energy: -176.158 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.196 local terms energy: -95.661233 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -228.890201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.890201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.890201 (E_RNA) where: Base-Base interactions energy: -142.096 where: short stacking energy: -72.595 Base-Backbone interact. energy: -0.445 local terms energy: -86.349373 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -116.945979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.945979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.945979 (E_RNA) where: Base-Base interactions energy: -53.094 where: short stacking energy: -31.208 Base-Backbone interact. energy: -0.567 local terms energy: -63.284501 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: 2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -137.299620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.299620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.299620 (E_RNA) where: Base-Base interactions energy: -58.759 where: short stacking energy: -43.797 Base-Backbone interact. energy: -0.580 local terms energy: -77.960822 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -399.005403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.005403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.005403 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.012 local terms energy: -130.775422 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -382.754806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754806 (E_RNA) where: Base-Base interactions energy: -262.833 where: short stacking energy: -112.795 Base-Backbone interact. energy: -0.044 local terms energy: -119.878327 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -378.391549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391549 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.006 local terms energy: -118.381492 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -372.732616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.732616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.732616 (E_RNA) where: Base-Base interactions energy: -254.116 where: short stacking energy: -116.286 Base-Backbone interact. energy: 1.016 local terms energy: -119.632440 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -369.768857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.768857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.768857 (E_RNA) where: Base-Base interactions energy: -252.513 where: short stacking energy: -109.560 Base-Backbone interact. energy: -0.141 local terms energy: -117.115418 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -356.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.787010 (E_RNA) where: Base-Base interactions energy: -238.499 where: short stacking energy: -101.058 Base-Backbone interact. energy: -0.009 local terms energy: -118.278925 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -31.007 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -274.221467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.221467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.221467 (E_RNA) where: Base-Base interactions energy: -180.416 where: short stacking energy: -74.625 Base-Backbone interact. energy: -0.884 local terms energy: -92.922065 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -201.245657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.245657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.245657 (E_RNA) where: Base-Base interactions energy: -120.107 where: short stacking energy: -60.707 Base-Backbone interact. energy: -0.400 local terms energy: -80.739182 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -115.376078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.376078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.376078 (E_RNA) where: Base-Base interactions energy: -54.892 where: short stacking energy: -32.232 Base-Backbone interact. energy: 0.069 local terms energy: -60.553290 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -114.068643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068643 (E_RNA) where: Base-Base interactions energy: -36.622 where: short stacking energy: -30.394 Base-Backbone interact. energy: 0.203 local terms energy: -77.649502 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -395.838184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838184 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.324 local terms energy: -132.607274 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -388.711398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.711398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.711398 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.562 local terms energy: -132.607099 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -382.090782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.090782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.090782 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -114.179 Base-Backbone interact. energy: -0.908 local terms energy: -114.849054 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -34.771 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: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -363.515741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515741 (E_RNA) where: Base-Base interactions energy: -249.255 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.040 local terms energy: -114.220396 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -367.825974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825974 (E_RNA) where: Base-Base interactions energy: -250.963 where: short stacking energy: -112.982 Base-Backbone interact. energy: -0.093 local terms energy: -116.769913 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -368.402301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.402301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402301 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.086 local terms energy: -114.912111 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -302.876211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.876211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.876211 (E_RNA) where: Base-Base interactions energy: -209.459 where: short stacking energy: -74.201 Base-Backbone interact. energy: -0.077 local terms energy: -93.340399 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -21.950 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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -216.180385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.180385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.180385 (E_RNA) where: Base-Base interactions energy: -126.891 where: short stacking energy: -69.363 Base-Backbone interact. energy: 0.003 local terms energy: -89.292898 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -15.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -111.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.351565 (E_RNA) where: Base-Base interactions energy: -53.663 where: short stacking energy: -27.159 Base-Backbone interact. energy: -0.448 local terms energy: -57.240726 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: 8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -98.789999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.789999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.789999 (E_RNA) where: Base-Base interactions energy: -41.032 where: short stacking energy: -41.032 Base-Backbone interact. energy: -0.392 local terms energy: -57.365739 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -1.629 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -395.354210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.354210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.354210 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.004 local terms energy: -126.821570 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -382.842284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.842284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.842284 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -125.026 Base-Backbone interact. energy: -0.036 local terms energy: -121.920555 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -373.960058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960058 (E_RNA) where: Base-Base interactions energy: -254.063 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.005 local terms energy: -119.892272 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -370.292793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.292793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.292793 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -110.622 Base-Backbone interact. energy: -0.815 local terms energy: -119.557366 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -17.887 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -355.525738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.525738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.525738 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.161 local terms energy: -110.651734 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -30.623 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -343.858638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.858638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.858638 (E_RNA) where: Base-Base interactions energy: -236.879 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.827 local terms energy: -106.151793 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -277.820833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.820833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.820833 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.444 local terms energy: -94.087572 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -22.221 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -133.273201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.273201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.273201 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -31.673 Base-Backbone interact. energy: -0.914 local terms energy: -69.634936 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.655 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -213.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.448055 (E_RNA) where: Base-Base interactions energy: -128.166 where: short stacking energy: -64.997 Base-Backbone interact. energy: 0.422 local terms energy: -85.704337 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -111.470164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.470164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.470164 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -39.281 Base-Backbone interact. energy: -0.521 local terms energy: -68.935132 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -388.439065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.439065 (E_RNA) where: Base-Base interactions energy: -261.907 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.299 local terms energy: -126.232893 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.131 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -392.021414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.021414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.021414 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.255 local terms energy: -137.042186 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -40.289 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -387.057755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.057755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.057755 (E_RNA) where: Base-Base interactions energy: -262.539 where: short stacking energy: -118.048 Base-Backbone interact. energy: -0.193 local terms energy: -124.325268 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.224 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -375.499962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.499962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499962 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.011 local terms energy: -118.025836 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -375.743363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.743363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.743363 (E_RNA) where: Base-Base interactions energy: -245.850 where: short stacking energy: -110.907 Base-Backbone interact. energy: -0.576 local terms energy: -129.317008 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.109 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -343.658289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.658289 (E_RNA) where: Base-Base interactions energy: -224.743 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.021 local terms energy: -118.894799 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -290.401173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.401173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.401173 (E_RNA) where: Base-Base interactions energy: -190.494 where: short stacking energy: -78.415 Base-Backbone interact. energy: -0.876 local terms energy: -99.031713 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -139.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.318233 (E_RNA) where: Base-Base interactions energy: -75.689 where: short stacking energy: -43.280 Base-Backbone interact. energy: -0.108 local terms energy: -63.521031 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -8.024 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -230.079949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.079949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.079949 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -68.826 Base-Backbone interact. energy: -0.090 local terms energy: -84.963542 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -117.130194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.130194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.130194 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -48.602 Base-Backbone interact. energy: -0.383 local terms energy: -58.340118 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -382.051290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051290 (E_RNA) where: Base-Base interactions energy: -254.622 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.049 local terms energy: -127.379934 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -390.304201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.304201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.304201 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.035 local terms energy: -131.433843 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -379.966958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.966958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.966958 (E_RNA) where: Base-Base interactions energy: -254.251 where: short stacking energy: -112.250 Base-Backbone interact. energy: 1.346 local terms energy: -127.062136 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -371.474796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474796 (E_RNA) where: Base-Base interactions energy: -248.183 where: short stacking energy: -113.215 Base-Backbone interact. energy: -0.005 local terms energy: -123.286621 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.477 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: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -363.260819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.260819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.260819 (E_RNA) where: Base-Base interactions energy: -242.206 where: short stacking energy: -110.420 Base-Backbone interact. energy: -1.002 local terms energy: -120.052846 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -337.459029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.459029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.459029 (E_RNA) where: Base-Base interactions energy: -227.599 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.971 local terms energy: -108.888606 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -296.925961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.925961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.925961 (E_RNA) where: Base-Base interactions energy: -201.425 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.065 local terms energy: -95.436095 where: bonds (distance) C4'-P energy: -4.945 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -289.776750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.776750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.776750 (E_RNA) where: Base-Base interactions energy: -192.343 where: short stacking energy: -82.014 Base-Backbone interact. energy: -0.070 local terms energy: -97.363895 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -133.814161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.814161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.814161 (E_RNA) where: Base-Base interactions energy: -57.100 where: short stacking energy: -35.857 Base-Backbone interact. energy: 1.247 local terms energy: -77.961598 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -4.888 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -108.902968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.902968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902968 (E_RNA) where: Base-Base interactions energy: -39.088 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.913 local terms energy: -68.901616 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -0.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -393.201615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.201615 (E_RNA) where: Base-Base interactions energy: -271.034 where: short stacking energy: -122.096 Base-Backbone interact. energy: -0.110 local terms energy: -122.058023 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -376.970551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.970551 (E_RNA) where: Base-Base interactions energy: -252.952 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.046 local terms energy: -123.972264 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -377.715984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.715984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.715984 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.020 local terms energy: -116.418552 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -370.352046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.352046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.352046 (E_RNA) where: Base-Base interactions energy: -250.863 where: short stacking energy: -106.230 Base-Backbone interact. energy: -0.412 local terms energy: -119.077196 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -372.623636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623636 (E_RNA) where: Base-Base interactions energy: -251.160 where: short stacking energy: -110.449 Base-Backbone interact. energy: -0.009 local terms energy: -121.454697 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -313.167477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.167477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167477 (E_RNA) where: Base-Base interactions energy: -203.894 where: short stacking energy: -82.799 Base-Backbone interact. energy: 0.029 local terms energy: -109.302071 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -273.383781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.383781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.383781 (E_RNA) where: Base-Base interactions energy: -180.275 where: short stacking energy: -74.449 Base-Backbone interact. energy: 1.902 local terms energy: -95.010729 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -15.712 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: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -280.517113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.517113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.517113 (E_RNA) where: Base-Base interactions energy: -188.137 where: short stacking energy: -73.411 Base-Backbone interact. energy: -0.483 local terms energy: -91.896301 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -116.510792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.510792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.510792 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -39.252 Base-Backbone interact. energy: 0.133 local terms energy: -73.135793 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -100.438480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.438480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.438480 (E_RNA) where: Base-Base interactions energy: -29.904 where: short stacking energy: -16.673 Base-Backbone interact. energy: -0.732 local terms energy: -69.801990 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -391.071988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.071988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.071988 (E_RNA) where: Base-Base interactions energy: -270.132 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.191 local terms energy: -120.749365 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -387.185181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.185181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.185181 (E_RNA) where: Base-Base interactions energy: -262.464 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.882 local terms energy: -123.839691 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -39.347 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -383.054678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.054678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.054678 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.001 local terms energy: -121.450637 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -379.170288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.170288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.170288 (E_RNA) where: Base-Base interactions energy: -256.779 where: short stacking energy: -117.939 Base-Backbone interact. energy: -0.021 local terms energy: -122.369903 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -359.581345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.581345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.581345 (E_RNA) where: Base-Base interactions energy: -241.971 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.042 local terms energy: -117.569114 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -315.836276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836276 (E_RNA) where: Base-Base interactions energy: -205.670 where: short stacking energy: -82.754 Base-Backbone interact. energy: -0.046 local terms energy: -110.119745 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -330.865968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.865968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.865968 (E_RNA) where: Base-Base interactions energy: -227.885 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.069 local terms energy: -102.911745 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -269.760793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.760793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.760793 (E_RNA) where: Base-Base interactions energy: -179.941 where: short stacking energy: -56.797 Base-Backbone interact. energy: -0.441 local terms energy: -89.379100 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -4.127 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -125.458609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.458609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.458609 (E_RNA) where: Base-Base interactions energy: -50.155 where: short stacking energy: -42.650 Base-Backbone interact. energy: -0.276 local terms energy: -75.027300 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -10.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -100.837063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.837063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.837063 (E_RNA) where: Base-Base interactions energy: -35.557 where: short stacking energy: -21.729 Base-Backbone interact. energy: -0.395 local terms energy: -64.884763 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -386.601429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.601429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601429 (E_RNA) where: Base-Base interactions energy: -259.826 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.028 local terms energy: -126.746811 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -392.552903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.552903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.552903 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.834 local terms energy: -125.070258 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -381.938425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.938425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.938425 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -116.406 Base-Backbone interact. energy: 0.046 local terms energy: -118.497658 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -16.365 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -368.287412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.287412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.287412 (E_RNA) where: Base-Base interactions energy: -255.919 where: short stacking energy: -112.391 Base-Backbone interact. energy: -0.101 local terms energy: -112.266652 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -327.240368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240368 (E_RNA) where: Base-Base interactions energy: -220.916 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.523 local terms energy: -105.801449 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -14.347 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: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -350.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243551 (E_RNA) where: Base-Base interactions energy: -238.069 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.257 local terms energy: -111.917797 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -31.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -349.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.072346 (E_RNA) where: Base-Base interactions energy: -235.533 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.052 local terms energy: -113.487586 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -11.649 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: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -250.366234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.366234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.366234 (E_RNA) where: Base-Base interactions energy: -163.466 where: short stacking energy: -63.213 Base-Backbone interact. energy: 0.160 local terms energy: -87.059768 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -12.247 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -118.715536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.715536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.715536 (E_RNA) where: Base-Base interactions energy: -40.895 where: short stacking energy: -39.872 Base-Backbone interact. energy: -0.328 local terms energy: -77.492708 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -2.588 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -108.720974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720974 (E_RNA) where: Base-Base interactions energy: -47.645 where: short stacking energy: -40.528 Base-Backbone interact. energy: 0.071 local terms energy: -61.146246 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -390.963723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.963723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.963723 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.002 local terms energy: -124.799080 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.877 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: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -392.834408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.834408 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.322 local terms energy: -124.122607 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -373.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.037234 (E_RNA) where: Base-Base interactions energy: -253.720 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.577 local terms energy: -118.740359 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.056 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -365.697415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.697415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.697415 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -111.682 Base-Backbone interact. energy: 2.159 local terms energy: -113.350543 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -322.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.044823 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.633 local terms energy: -103.940551 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -28.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -372.087538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087538 (E_RNA) where: Base-Base interactions energy: -247.335 where: short stacking energy: -123.808 Base-Backbone interact. energy: -0.664 local terms energy: -124.088911 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -15.122 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: 257 Temperature: 1.200000 Total energy: -300.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.036812 (E_RNA) where: Base-Base interactions energy: -200.695 where: short stacking energy: -81.841 Base-Backbone interact. energy: 0.003 local terms energy: -99.344215 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -26.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -237.592760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.592760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.592760 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -66.202 Base-Backbone interact. energy: -0.418 local terms energy: -82.155626 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -110.810152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.810152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.810152 (E_RNA) where: Base-Base interactions energy: -43.505 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.470 local terms energy: -66.835182 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -119.236964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.236964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.236964 (E_RNA) where: Base-Base interactions energy: -51.291 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.512 local terms energy: -67.434223 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -396.879228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879228 (E_RNA) where: Base-Base interactions energy: -272.229 where: short stacking energy: -119.833 Base-Backbone interact. energy: -0.862 local terms energy: -123.788611 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -389.126372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.126372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.126372 (E_RNA) where: Base-Base interactions energy: -259.469 where: short stacking energy: -115.557 Base-Backbone interact. energy: -1.063 local terms energy: -128.594384 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -372.813292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.813292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.813292 (E_RNA) where: Base-Base interactions energy: -252.009 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.042 local terms energy: -120.761896 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -364.133497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133497 (E_RNA) where: Base-Base interactions energy: -244.124 where: short stacking energy: -113.692 Base-Backbone interact. energy: -0.060 local terms energy: -119.948704 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -360.384265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.384265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.384265 (E_RNA) where: Base-Base interactions energy: -244.279 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.830 local terms energy: -115.275286 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -323.349704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.349704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.349704 (E_RNA) where: Base-Base interactions energy: -223.675 where: short stacking energy: -98.648 Base-Backbone interact. energy: -0.682 local terms energy: -98.991966 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -310.412209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.412209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.412209 (E_RNA) where: Base-Base interactions energy: -197.098 where: short stacking energy: -80.660 Base-Backbone interact. energy: -0.730 local terms energy: -112.584748 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -16.678 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -218.938135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.938135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.938135 (E_RNA) where: Base-Base interactions energy: -137.877 where: short stacking energy: -64.743 Base-Backbone interact. energy: -0.364 local terms energy: -80.697216 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -124.617184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.617184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.617184 (E_RNA) where: Base-Base interactions energy: -50.119 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.279 local terms energy: -74.218224 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -116.218217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218217 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.052 local terms energy: -74.174259 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -389.562543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562543 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.667 local terms energy: -131.644586 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -384.840966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.840966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.840966 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -116.016 Base-Backbone interact. energy: -0.213 local terms energy: -118.602639 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -382.399718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399718 (E_RNA) where: Base-Base interactions energy: -255.484 where: short stacking energy: -112.562 Base-Backbone interact. energy: -0.003 local terms energy: -126.911804 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.722 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: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -364.314576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.314576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.314576 (E_RNA) where: Base-Base interactions energy: -247.366 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.021 local terms energy: -116.927569 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -33.865 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: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -372.995939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.995939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.995939 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.333 local terms energy: -126.669001 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -35.063 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -309.008650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.008650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.008650 (E_RNA) where: Base-Base interactions energy: -208.704 where: short stacking energy: -80.133 Base-Backbone interact. energy: -0.674 local terms energy: -99.630569 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -13.462 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -311.535491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.535491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.535491 (E_RNA) where: Base-Base interactions energy: -206.436 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.729 local terms energy: -104.371066 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -222.392567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392567 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.349 local terms energy: -79.447002 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -13.341 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -123.611279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.611279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.611279 (E_RNA) where: Base-Base interactions energy: -53.704 where: short stacking energy: -39.147 Base-Backbone interact. energy: -0.159 local terms energy: -69.748825 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.778117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.778117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.778117 (E_RNA) where: Base-Base interactions energy: -43.241 where: short stacking energy: -30.743 Base-Backbone interact. energy: -0.049 local terms energy: -68.488199 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -0.189 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -395.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.817155 (E_RNA) where: Base-Base interactions energy: -274.844 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.042 local terms energy: -120.930973 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.695 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -385.376807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.376807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.376807 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.001 local terms energy: -118.217365 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -377.645417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.645417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.645417 (E_RNA) where: Base-Base interactions energy: -265.702 where: short stacking energy: -120.024 Base-Backbone interact. energy: 0.082 local terms energy: -112.025422 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -365.384481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.384481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.384481 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -115.355 Base-Backbone interact. energy: -0.174 local terms energy: -126.128388 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -376.170692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.170692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.170692 (E_RNA) where: Base-Base interactions energy: -260.334 where: short stacking energy: -117.037 Base-Backbone interact. energy: -0.335 local terms energy: -115.502330 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -300.496067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.496067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.496067 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -78.400 Base-Backbone interact. energy: -0.051 local terms energy: -101.203815 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -305.087262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.087262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.087262 (E_RNA) where: Base-Base interactions energy: -208.960 where: short stacking energy: -78.387 Base-Backbone interact. energy: -1.324 local terms energy: -94.803672 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -22.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -232.610475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.610475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.610475 (E_RNA) where: Base-Base interactions energy: -150.641 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.590 local terms energy: -81.380063 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -13.656 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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -118.360728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.360728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.360728 (E_RNA) where: Base-Base interactions energy: -41.096 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.785 local terms energy: -76.480292 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -116.607122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.607122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.607122 (E_RNA) where: Base-Base interactions energy: -48.287 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.209 local terms energy: -68.111044 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -388.532062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.532062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.532062 (E_RNA) where: Base-Base interactions energy: -260.011 where: short stacking energy: -118.825 Base-Backbone interact. energy: -0.487 local terms energy: -128.033771 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -369.050485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.050485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.050485 (E_RNA) where: Base-Base interactions energy: -256.106 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.122 local terms energy: -112.821889 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -375.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.481301 (E_RNA) where: Base-Base interactions energy: -252.303 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.002 local terms energy: -123.176402 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -19.629 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -362.077517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.077517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.077517 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -112.910 Base-Backbone interact. energy: 0.103 local terms energy: -114.242309 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -367.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.441735 (E_RNA) where: Base-Base interactions energy: -248.732 where: short stacking energy: -110.926 Base-Backbone interact. energy: -0.149 local terms energy: -118.560525 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.505 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: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -314.956479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956479 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.115 local terms energy: -104.942093 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -301.228965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.228965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.228965 (E_RNA) where: Base-Base interactions energy: -199.349 where: short stacking energy: -87.956 Base-Backbone interact. energy: -1.180 local terms energy: -100.699589 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -226.622807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.622807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.622807 (E_RNA) where: Base-Base interactions energy: -141.269 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.724 local terms energy: -84.629868 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.556 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: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -129.390748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.390748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.390748 (E_RNA) where: Base-Base interactions energy: -60.342 where: short stacking energy: -43.039 Base-Backbone interact. energy: -1.682 local terms energy: -67.367051 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -102.890002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.890002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.890002 (E_RNA) where: Base-Base interactions energy: -40.719 where: short stacking energy: -24.234 Base-Backbone interact. energy: 1.415 local terms energy: -63.586685 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -2.035 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -399.371982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.371982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.371982 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.541 local terms energy: -129.420704 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -40.128 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -388.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.557897 (E_RNA) where: Base-Base interactions energy: -262.262 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.037 local terms energy: -126.258546 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -37.539 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -383.842883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.842883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.842883 (E_RNA) where: Base-Base interactions energy: -258.018 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.001 local terms energy: -125.823346 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -372.319949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.319949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.319949 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -114.274 Base-Backbone interact. energy: 0.267 local terms energy: -121.629346 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -356.476706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.476706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.476706 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.031 local terms energy: -116.246994 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -328.979573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.979573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.979573 (E_RNA) where: Base-Base interactions energy: -222.422 where: short stacking energy: -95.006 Base-Backbone interact. energy: -0.022 local terms energy: -106.536229 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -249.367883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.367883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.367883 (E_RNA) where: Base-Base interactions energy: -164.931 where: short stacking energy: -76.135 Base-Backbone interact. energy: -1.170 local terms energy: -83.267136 where: bonds (distance) C4'-P energy: -7.681 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -265.238040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.238040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.238040 (E_RNA) where: Base-Base interactions energy: -169.943 where: short stacking energy: -74.244 Base-Backbone interact. energy: -0.069 local terms energy: -95.225966 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -111.697334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.697334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697334 (E_RNA) where: Base-Base interactions energy: -47.856 where: short stacking energy: -37.949 Base-Backbone interact. energy: 0.740 local terms energy: -64.581268 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -5.821 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: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -131.891158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.891158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.891158 (E_RNA) where: Base-Base interactions energy: -51.731 where: short stacking energy: -39.715 Base-Backbone interact. energy: 2.987 local terms energy: -83.146477 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -17.732 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: 263 Temperature: 0.900000 Total energy: -396.356333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.356333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.356333 (E_RNA) where: Base-Base interactions energy: -264.646 where: short stacking energy: -121.858 Base-Backbone interact. energy: -0.413 local terms energy: -131.297249 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -377.558996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.558996 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.544 local terms energy: -122.375021 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -376.343904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343904 (E_RNA) where: Base-Base interactions energy: -258.868 where: short stacking energy: -112.239 Base-Backbone interact. energy: 1.258 local terms energy: -118.733875 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -375.941236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.941236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.941236 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.488 local terms energy: -115.773898 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -365.630628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.630628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.630628 (E_RNA) where: Base-Base interactions energy: -240.749 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.851 local terms energy: -124.031496 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -342.471551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.471551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.471551 (E_RNA) where: Base-Base interactions energy: -220.313 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.356 local terms energy: -121.803225 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -33.005 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: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -232.000997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.000997 (E_RNA) where: Base-Base interactions energy: -147.858 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.404 local terms energy: -83.739297 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -291.118032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.118032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.118032 (E_RNA) where: Base-Base interactions energy: -188.585 where: short stacking energy: -95.232 Base-Backbone interact. energy: -0.760 local terms energy: -101.773692 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -127.894556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.894556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.894556 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -45.497 Base-Backbone interact. energy: -2.104 local terms energy: -74.486854 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -102.984822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984822 (E_RNA) where: Base-Base interactions energy: -43.962 where: short stacking energy: -34.224 Base-Backbone interact. energy: 0.010 local terms energy: -59.032843 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: 3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -385.041825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.041825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.041825 (E_RNA) where: Base-Base interactions energy: -254.701 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.005 local terms energy: -130.336060 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -37.363 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: 264 Temperature: 0.950000 Total energy: -394.014949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.014949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.014949 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.063 local terms energy: -129.465542 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -377.892266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.892266 (E_RNA) where: Base-Base interactions energy: -260.674 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.040 local terms energy: -117.178031 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -364.685276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.685276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.685276 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.008 local terms energy: -113.121856 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -338.520855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.520855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.520855 (E_RNA) where: Base-Base interactions energy: -225.041 where: short stacking energy: -101.910 Base-Backbone interact. energy: -0.381 local terms energy: -113.098468 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -327.928999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.928999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.928999 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.453 local terms energy: -103.694740 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -285.839318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.839318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.839318 (E_RNA) where: Base-Base interactions energy: -188.497 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.352 local terms energy: -96.990219 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -212.335156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.335156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335156 (E_RNA) where: Base-Base interactions energy: -120.476 where: short stacking energy: -57.910 Base-Backbone interact. energy: -3.500 local terms energy: -88.359534 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -12.393 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: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -114.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.899849 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.529 local terms energy: -60.545846 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: 5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -96.847242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.847242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.847242 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -28.795 Base-Backbone interact. energy: -0.145 local terms energy: -67.906856 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -398.761690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.761690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761690 (E_RNA) where: Base-Base interactions energy: -274.053 where: short stacking energy: -122.400 Base-Backbone interact. energy: -0.575 local terms energy: -124.133851 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -392.287450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.287450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.287450 (E_RNA) where: Base-Base interactions energy: -261.664 where: short stacking energy: -121.196 Base-Backbone interact. energy: 0.310 local terms energy: -130.933269 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -373.678204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.678204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.678204 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -115.795 Base-Backbone interact. energy: -1.019 local terms energy: -113.331313 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -368.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.832203 (E_RNA) where: Base-Base interactions energy: -259.539 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.348 local terms energy: -108.945800 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -336.218984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218984 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.490 local terms energy: -100.659753 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -326.112876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.112876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.112876 (E_RNA) where: Base-Base interactions energy: -217.363 where: short stacking energy: -95.901 Base-Backbone interact. energy: -0.029 local terms energy: -108.720814 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -26.016 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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -294.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.125898 (E_RNA) where: Base-Base interactions energy: -195.411 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.092 local terms energy: -98.622344 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -222.678944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.678944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.678944 (E_RNA) where: Base-Base interactions energy: -138.369 where: short stacking energy: -62.212 Base-Backbone interact. energy: -0.725 local terms energy: -83.585308 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -14.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -122.377173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.377173 (E_RNA) where: Base-Base interactions energy: -41.848 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.203 local terms energy: -80.326063 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -10.643 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: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.297242 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.046 local terms energy: -67.267576 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -5.874 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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -395.360450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.360450 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.169 local terms energy: -131.270999 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -381.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.287291 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.335 local terms energy: -116.009506 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -17.535 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: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -379.885941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.885941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.885941 (E_RNA) where: Base-Base interactions energy: -250.795 where: short stacking energy: -111.614 Base-Backbone interact. energy: -0.525 local terms energy: -128.565979 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -33.893 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: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -383.568886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.568886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.568886 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -120.068 Base-Backbone interact. energy: -0.124 local terms energy: -117.402826 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -318.259549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.259549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.259549 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -83.627 Base-Backbone interact. energy: -0.088 local terms energy: -106.717492 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -315.613728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.613728 (E_RNA) where: Base-Base interactions energy: -208.872 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.211 local terms energy: -106.530870 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -308.925733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.925733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.925733 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -93.972 Base-Backbone interact. energy: -0.056 local terms energy: -103.694473 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -219.786970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.786970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.786970 (E_RNA) where: Base-Base interactions energy: -133.429 where: short stacking energy: -65.140 Base-Backbone interact. energy: -0.349 local terms energy: -86.008962 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -121.005837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.005837 (E_RNA) where: Base-Base interactions energy: -41.393 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.172 local terms energy: -79.440843 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -105.086784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.086784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.086784 (E_RNA) where: Base-Base interactions energy: -33.140 where: short stacking energy: -33.076 Base-Backbone interact. energy: -1.063 local terms energy: -70.883522 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -395.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.944265 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -125.707 Base-Backbone interact. energy: 0.209 local terms energy: -128.756659 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -389.815390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815390 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -127.558 Base-Backbone interact. energy: -0.051 local terms energy: -123.819146 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -379.547286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.547286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.547286 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -119.445 Base-Backbone interact. energy: -0.419 local terms energy: -119.700254 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -14.647 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: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -372.002431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.002431 (E_RNA) where: Base-Base interactions energy: -252.797 where: short stacking energy: -109.651 Base-Backbone interact. energy: -0.864 local terms energy: -118.341739 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -15.080 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -323.292200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.292200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.292200 (E_RNA) where: Base-Base interactions energy: -225.291 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.033 local terms energy: -97.968324 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -308.213305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213305 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -94.580 Base-Backbone interact. energy: -0.032 local terms energy: -105.030871 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -25.021 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: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -297.381972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.381972 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -94.425 Base-Backbone interact. energy: -0.233 local terms energy: -100.120758 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -24.051 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -118.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.162158 (E_RNA) where: Base-Base interactions energy: -41.442 where: short stacking energy: -30.336 Base-Backbone interact. energy: -0.442 local terms energy: -76.277850 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -194.265474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.265474 (E_RNA) where: Base-Base interactions energy: -115.874 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.802 local terms energy: -77.589515 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -110.139880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139880 (E_RNA) where: Base-Base interactions energy: -55.515 where: short stacking energy: -42.056 Base-Backbone interact. energy: 0.061 local terms energy: -54.686343 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -395.039305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.039305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.039305 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.009 local terms energy: -126.358202 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -378.176718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176718 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.007 local terms energy: -119.898803 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -384.906561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.906561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.906561 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.013 local terms energy: -122.831730 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -373.462627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462627 (E_RNA) where: Base-Base interactions energy: -256.470 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.078 local terms energy: -116.914805 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.213 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: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -325.308134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.308134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.308134 (E_RNA) where: Base-Base interactions energy: -208.682 where: short stacking energy: -98.703 Base-Backbone interact. energy: -0.115 local terms energy: -116.510806 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -312.113541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.113541 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.054 local terms energy: -110.322668 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -25.913 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -274.626367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.626367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.626367 (E_RNA) where: Base-Base interactions energy: -179.320 where: short stacking energy: -74.540 Base-Backbone interact. energy: -0.197 local terms energy: -95.109754 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -19.724 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: 268 Temperature: 1.250000 Total energy: -134.240082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.240082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.240082 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -46.963 Base-Backbone interact. energy: 1.912 local terms energy: -89.188753 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -11.097 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: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -213.252901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.252901 (E_RNA) where: Base-Base interactions energy: -130.202 where: short stacking energy: -66.053 Base-Backbone interact. energy: -0.103 local terms energy: -82.947412 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -13.097 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -103.473675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.473675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.473675 (E_RNA) where: Base-Base interactions energy: -34.551 where: short stacking energy: -34.120 Base-Backbone interact. energy: -0.374 local terms energy: -68.548655 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -389.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.900701 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -121.013 Base-Backbone interact. energy: -0.662 local terms energy: -130.615242 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -39.093 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -383.092860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.092860 (E_RNA) where: Base-Base interactions energy: -259.225 where: short stacking energy: -118.584 Base-Backbone interact. energy: -0.001 local terms energy: -123.867097 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -373.349138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.349138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.349138 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.047 local terms energy: -118.925620 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -370.664234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.664234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.664234 (E_RNA) where: Base-Base interactions energy: -249.454 where: short stacking energy: -104.094 Base-Backbone interact. energy: -1.202 local terms energy: -120.008287 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -320.006438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.006438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.006438 (E_RNA) where: Base-Base interactions energy: -204.210 where: short stacking energy: -91.181 Base-Backbone interact. energy: 2.512 local terms energy: -118.308407 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -29.474 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -303.906220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.906220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.906220 (E_RNA) where: Base-Base interactions energy: -201.242 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.049 local terms energy: -102.615521 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -269.642287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.642287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.642287 (E_RNA) where: Base-Base interactions energy: -172.927 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.602 local terms energy: -96.112998 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -16.679 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: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -159.953691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.953691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.953691 (E_RNA) where: Base-Base interactions energy: -83.319 where: short stacking energy: -45.617 Base-Backbone interact. energy: -0.210 local terms energy: -76.424599 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -2.884 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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -118.153763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.153763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.153763 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -41.277 Base-Backbone interact. energy: -0.107 local terms energy: -75.144986 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -115.860782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.860782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.860782 (E_RNA) where: Base-Base interactions energy: -42.535 where: short stacking energy: -34.916 Base-Backbone interact. energy: 0.093 local terms energy: -73.418367 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -400.822098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.822098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822098 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.170 local terms energy: -128.230960 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -389.299531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.299531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299531 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.886 local terms energy: -125.749080 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -374.912583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.912583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.912583 (E_RNA) where: Base-Base interactions energy: -253.540 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.090 local terms energy: -121.282088 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -352.717700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717700 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.063 local terms energy: -111.158758 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -320.270978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270978 (E_RNA) where: Base-Base interactions energy: -214.494 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.071 local terms energy: -105.705700 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -309.620114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.620114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.620114 (E_RNA) where: Base-Base interactions energy: -212.898 where: short stacking energy: -89.726 Base-Backbone interact. energy: -0.729 local terms energy: -95.993437 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -267.904991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.904991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.904991 (E_RNA) where: Base-Base interactions energy: -180.575 where: short stacking energy: -70.769 Base-Backbone interact. energy: -1.312 local terms energy: -86.017595 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -123.988056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.988056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.988056 (E_RNA) where: Base-Base interactions energy: -47.920 where: short stacking energy: -40.142 Base-Backbone interact. energy: -0.220 local terms energy: -75.847096 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -128.450693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.450693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.450693 (E_RNA) where: Base-Base interactions energy: -59.501 where: short stacking energy: -43.438 Base-Backbone interact. energy: 0.447 local terms energy: -69.396721 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -6.331 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: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -108.826137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.826137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.826137 (E_RNA) where: Base-Base interactions energy: -31.498 where: short stacking energy: -30.301 Base-Backbone interact. energy: 0.403 local terms energy: -77.730480 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -2.664 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: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -389.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509328 (E_RNA) where: Base-Base interactions energy: -262.984 where: short stacking energy: -114.120 Base-Backbone interact. energy: -0.636 local terms energy: -125.888909 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -389.908613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908613 (E_RNA) where: Base-Base interactions energy: -265.046 where: short stacking energy: -117.102 Base-Backbone interact. energy: -0.004 local terms energy: -124.858001 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.650 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: 271 Temperature: 1.000000 Total energy: -378.705101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.705101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.705101 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -105.084 Base-Backbone interact. energy: 0.381 local terms energy: -124.257440 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -323.743215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.743215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.743215 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -88.626 Base-Backbone interact. energy: 0.289 local terms energy: -105.793112 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.054 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -355.946507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.946507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.946507 (E_RNA) where: Base-Base interactions energy: -242.535 where: short stacking energy: -103.807 Base-Backbone interact. energy: -0.004 local terms energy: -113.407672 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -318.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.417470 (E_RNA) where: Base-Base interactions energy: -213.219 where: short stacking energy: -101.375 Base-Backbone interact. energy: -0.444 local terms energy: -104.754724 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -30.164 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -271.662177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.662177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.662177 (E_RNA) where: Base-Base interactions energy: -180.850 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.514 local terms energy: -90.298611 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -148.379764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.379764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.379764 (E_RNA) where: Base-Base interactions energy: -71.674 where: short stacking energy: -42.047 Base-Backbone interact. energy: 0.094 local terms energy: -76.799524 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -108.293321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.293321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.293321 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -40.554 Base-Backbone interact. energy: 0.336 local terms energy: -66.886833 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -104.811889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.811889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.811889 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.717 local terms energy: -68.886564 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -385.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.904449 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.002 local terms energy: -119.288747 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -384.526067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.526067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526067 (E_RNA) where: Base-Base interactions energy: -266.701 where: short stacking energy: -113.735 Base-Backbone interact. energy: -0.117 local terms energy: -117.707894 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -349.994730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.994730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.994730 (E_RNA) where: Base-Base interactions energy: -240.161 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.005 local terms energy: -109.828731 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -30.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -368.275186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.275186 (E_RNA) where: Base-Base interactions energy: -253.647 where: short stacking energy: -106.375 Base-Backbone interact. energy: -0.004 local terms energy: -114.624852 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.952 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: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -366.125279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.125279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.125279 (E_RNA) where: Base-Base interactions energy: -244.830 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.013 local terms energy: -121.282400 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -312.526223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.526223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.526223 (E_RNA) where: Base-Base interactions energy: -203.221 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.415 local terms energy: -108.890014 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -290.063387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.063387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.063387 (E_RNA) where: Base-Base interactions energy: -176.847 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.425 local terms energy: -112.791457 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -22.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -120.300139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.300139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.300139 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -33.855 Base-Backbone interact. energy: -1.012 local terms energy: -79.392363 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -122.215477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.215477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.215477 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.579 local terms energy: -77.562284 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -1.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -109.961384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.961384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.961384 (E_RNA) where: Base-Base interactions energy: -50.212 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.552 local terms energy: -59.197553 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -0.444 tors. eta vs tors. theta energy: 1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -389.476612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.476612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.476612 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.882 local terms energy: -117.698318 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -384.316101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.316101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.316101 (E_RNA) where: Base-Base interactions energy: -268.831 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.144 local terms energy: -115.341359 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -11.553 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: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -332.591944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591944 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.248 local terms energy: -102.601059 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -361.454554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.454554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.454554 (E_RNA) where: Base-Base interactions energy: -238.665 where: short stacking energy: -109.268 Base-Backbone interact. energy: -0.225 local terms energy: -122.564870 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -357.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.608441 (E_RNA) where: Base-Base interactions energy: -242.978 where: short stacking energy: -112.474 Base-Backbone interact. energy: 0.680 local terms energy: -115.309712 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -317.536734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.536734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.536734 (E_RNA) where: Base-Base interactions energy: -221.742 where: short stacking energy: -100.482 Base-Backbone interact. energy: -0.007 local terms energy: -95.787992 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -289.658699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.658699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.658699 (E_RNA) where: Base-Base interactions energy: -198.728 where: short stacking energy: -85.543 Base-Backbone interact. energy: -0.654 local terms energy: -90.275963 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -133.360569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.360569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.360569 (E_RNA) where: Base-Base interactions energy: -68.862 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.205 local terms energy: -64.293771 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -8.648 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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -117.066578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.066578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.066578 (E_RNA) where: Base-Base interactions energy: -53.977 where: short stacking energy: -43.536 Base-Backbone interact. energy: -0.225 local terms energy: -62.864843 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -3.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -109.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.903732 (E_RNA) where: Base-Base interactions energy: -46.166 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.246 local terms energy: -63.491652 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -396.348906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.348906 (E_RNA) where: Base-Base interactions energy: -271.485 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.005 local terms energy: -124.858607 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -384.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.121138 (E_RNA) where: Base-Base interactions energy: -256.287 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.506 local terms energy: -127.328010 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -381.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.325528 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -120.165 Base-Backbone interact. energy: 0.620 local terms energy: -119.401288 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -18.711 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -333.530509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.530509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.530509 (E_RNA) where: Base-Base interactions energy: -224.475 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.269 local terms energy: -108.786786 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -354.808227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.808227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808227 (E_RNA) where: Base-Base interactions energy: -238.895 where: short stacking energy: -101.748 Base-Backbone interact. energy: -0.532 local terms energy: -115.381850 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -304.534808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.534808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.534808 (E_RNA) where: Base-Base interactions energy: -202.716 where: short stacking energy: -89.827 Base-Backbone interact. energy: -1.373 local terms energy: -100.445480 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -277.380808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.380808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380808 (E_RNA) where: Base-Base interactions energy: -180.357 where: short stacking energy: -74.791 Base-Backbone interact. energy: -0.431 local terms energy: -96.592615 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -137.241068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.241068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.241068 (E_RNA) where: Base-Base interactions energy: -53.310 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.211 local terms energy: -83.719169 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -118.411226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.411226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.411226 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.229 local terms energy: -75.317839 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -120.065827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.065827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.065827 (E_RNA) where: Base-Base interactions energy: -44.951 where: short stacking energy: -43.307 Base-Backbone interact. energy: -0.166 local terms energy: -74.948916 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -8.744 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -403.691463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.691463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.691463 (E_RNA) where: Base-Base interactions energy: -277.096 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.049 local terms energy: -126.545759 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -378.066407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.066407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.066407 (E_RNA) where: Base-Base interactions energy: -251.096 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.097 local terms energy: -126.873454 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -379.775334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.775334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.775334 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.402 local terms energy: -124.308326 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -372.531392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531392 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -111.919 Base-Backbone interact. energy: -0.002 local terms energy: -118.997882 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -352.631588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.631588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.631588 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.367 local terms energy: -114.611685 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -291.540775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.540775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.540775 (E_RNA) where: Base-Base interactions energy: -187.326 where: short stacking energy: -70.661 Base-Backbone interact. energy: 0.094 local terms energy: -104.308736 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -20.489 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -329.357752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.357752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.357752 (E_RNA) where: Base-Base interactions energy: -225.306 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.043 local terms energy: -104.008905 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -119.986236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.986236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.986236 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -31.783 Base-Backbone interact. energy: 1.235 local terms energy: -78.489566 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -128.981546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.981546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.981546 (E_RNA) where: Base-Base interactions energy: -61.972 where: short stacking energy: -39.252 Base-Backbone interact. energy: 1.972 local terms energy: -68.982088 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -117.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.532568 (E_RNA) where: Base-Base interactions energy: -48.115 where: short stacking energy: -29.995 Base-Backbone interact. energy: -2.029 local terms energy: -67.389152 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: 2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -393.793019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.793019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793019 (E_RNA) where: Base-Base interactions energy: -265.524 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.004 local terms energy: -128.264824 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -381.422126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.422126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.422126 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.006 local terms energy: -124.044217 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -372.879260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.879260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.879260 (E_RNA) where: Base-Base interactions energy: -255.327 where: short stacking energy: -106.541 Base-Backbone interact. energy: -0.080 local terms energy: -117.472334 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -367.528510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.528510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528510 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -114.967 Base-Backbone interact. energy: -0.135 local terms energy: -115.870830 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -15.220 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -369.356376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356376 (E_RNA) where: Base-Base interactions energy: -244.174 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.025 local terms energy: -125.157634 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -283.967198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.967198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.967198 (E_RNA) where: Base-Base interactions energy: -182.987 where: short stacking energy: -87.204 Base-Backbone interact. energy: -0.616 local terms energy: -100.364436 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -13.212 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: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -334.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.800830 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -93.394 Base-Backbone interact. energy: 1.464 local terms energy: -110.771945 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -18.316 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: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -142.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.820757 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -50.387 Base-Backbone interact. energy: -0.443 local terms energy: -74.893967 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -125.051276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.051276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.051276 (E_RNA) where: Base-Base interactions energy: -62.902 where: short stacking energy: -46.631 Base-Backbone interact. energy: -0.099 local terms energy: -62.049519 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -7.232 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -106.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.376057 (E_RNA) where: Base-Base interactions energy: -37.785 where: short stacking energy: -37.785 Base-Backbone interact. energy: -1.082 local terms energy: -67.508832 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -390.334478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334478 (E_RNA) where: Base-Base interactions energy: -268.434 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.976 local terms energy: -120.925017 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -376.728991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728991 (E_RNA) where: Base-Base interactions energy: -252.042 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.002 local terms energy: -124.684940 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -379.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.872653 (E_RNA) where: Base-Base interactions energy: -266.906 where: short stacking energy: -116.087 Base-Backbone interact. energy: 2.529 local terms energy: -115.495169 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -16.880 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -375.506505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506505 (E_RNA) where: Base-Base interactions energy: -256.323 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.045 local terms energy: -119.138114 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -374.782847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.782847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.782847 (E_RNA) where: Base-Base interactions energy: -251.187 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.024 local terms energy: -123.571982 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -337.886286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.886286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.886286 (E_RNA) where: Base-Base interactions energy: -236.405 where: short stacking energy: -99.398 Base-Backbone interact. energy: -0.368 local terms energy: -101.113444 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -32.968 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -280.333604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.333604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.333604 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.463 local terms energy: -103.972836 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -116.663293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.663293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.663293 (E_RNA) where: Base-Base interactions energy: -51.556 where: short stacking energy: -41.029 Base-Backbone interact. energy: 0.192 local terms energy: -65.299446 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -2.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -158.644878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.644878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.644878 (E_RNA) where: Base-Base interactions energy: -86.515 where: short stacking energy: -44.047 Base-Backbone interact. energy: -0.624 local terms energy: -71.506367 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.615554 (E_RNA) where: Base-Base interactions energy: -53.581 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.178 local terms energy: -59.856981 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -1.771 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: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -380.439125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.439125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.439125 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -123.260 Base-Backbone interact. energy: -0.015 local terms energy: -127.832328 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -375.703711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703711 (E_RNA) where: Base-Base interactions energy: -249.751 where: short stacking energy: -112.641 Base-Backbone interact. energy: -0.896 local terms energy: -125.056509 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -373.963181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.963181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.963181 (E_RNA) where: Base-Base interactions energy: -256.441 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.807 local terms energy: -116.714720 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.277 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: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -379.099680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.099680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099680 (E_RNA) where: Base-Base interactions energy: -258.179 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.001 local terms energy: -120.919895 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -33.313 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -347.058619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.058619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.058619 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -99.156 Base-Backbone interact. energy: -0.443 local terms energy: -106.067079 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -13.105 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -355.054084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.054084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.054084 (E_RNA) where: Base-Base interactions energy: -241.719 where: short stacking energy: -99.521 Base-Backbone interact. energy: -0.012 local terms energy: -113.323458 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -279.536713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.536713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.536713 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -75.567 Base-Backbone interact. energy: -0.999 local terms energy: -96.208286 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -16.970 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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -114.980382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.980382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.980382 (E_RNA) where: Base-Base interactions energy: -40.432 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.208 local terms energy: -74.340214 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -7.361 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -112.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.781739 (E_RNA) where: Base-Base interactions energy: -38.432 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.362 local terms energy: -73.987676 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -107.572830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.572830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.572830 (E_RNA) where: Base-Base interactions energy: -38.393 where: short stacking energy: -35.024 Base-Backbone interact. energy: 0.136 local terms energy: -69.315336 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -1.359 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: 279 Temperature: 0.900000 Total energy: -380.712837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.712837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.712837 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -113.665 Base-Backbone interact. energy: -1.458 local terms energy: -123.969728 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -390.463220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.463220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463220 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -113.742 Base-Backbone interact. energy: -1.629 local terms energy: -126.876875 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -368.701731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.701731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.701731 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -110.357 Base-Backbone interact. energy: 0.780 local terms energy: -117.754450 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -371.345903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.345903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.345903 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -112.428 Base-Backbone interact. energy: -0.638 local terms energy: -117.295495 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -369.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.556049 (E_RNA) where: Base-Base interactions energy: -256.427 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.038 local terms energy: -113.090605 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -354.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.671729 (E_RNA) where: Base-Base interactions energy: -234.814 where: short stacking energy: -106.006 Base-Backbone interact. energy: 1.588 local terms energy: -121.446212 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.854 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -272.935293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.935293 (E_RNA) where: Base-Base interactions energy: -187.788 where: short stacking energy: -67.550 Base-Backbone interact. energy: -0.563 local terms energy: -84.584399 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -7.161 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -119.757120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.757120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.757120 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -33.120 Base-Backbone interact. energy: -0.448 local terms energy: -82.275738 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -14.295 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -116.197953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.197953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.197953 (E_RNA) where: Base-Base interactions energy: -47.820 where: short stacking energy: -47.820 Base-Backbone interact. energy: -0.236 local terms energy: -68.142062 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -108.606624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.606624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.606624 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.046 local terms energy: -62.731018 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -394.267870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.267870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.267870 (E_RNA) where: Base-Base interactions energy: -273.114 where: short stacking energy: -129.883 Base-Backbone interact. energy: -0.001 local terms energy: -121.152291 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.732 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: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -378.269231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.269231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269231 (E_RNA) where: Base-Base interactions energy: -259.298 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.156 local terms energy: -118.815351 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -13.850 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -371.224476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.224476 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.679 local terms energy: -113.201022 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -354.377761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.377761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.377761 (E_RNA) where: Base-Base interactions energy: -239.420 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.236 local terms energy: -114.722028 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -31.098 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: 280 Temperature: 1.100000 Total energy: -361.325139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.325139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.325139 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -103.678 Base-Backbone interact. energy: 0.022 local terms energy: -112.449991 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -350.644284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.644284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.644284 (E_RNA) where: Base-Base interactions energy: -242.308 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.009 local terms energy: -108.327311 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -287.047481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.047481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.047481 (E_RNA) where: Base-Base interactions energy: -201.003 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.019 local terms energy: -86.025352 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -122.852316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.852316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.852316 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -48.724 Base-Backbone interact. energy: -1.055 local terms energy: -67.890201 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -114.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.265615 (E_RNA) where: Base-Base interactions energy: -47.770 where: short stacking energy: -47.770 Base-Backbone interact. energy: -0.159 local terms energy: -66.336291 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -10.997 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -112.336914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.336914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.336914 (E_RNA) where: Base-Base interactions energy: -44.816 where: short stacking energy: -26.049 Base-Backbone interact. energy: -1.326 local terms energy: -66.195032 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -390.064837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064837 (E_RNA) where: Base-Base interactions energy: -260.278 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.058 local terms energy: -129.729017 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -396.486303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.486303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.486303 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.284 local terms energy: -125.087188 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -382.619629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.619629 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -114.461 Base-Backbone interact. energy: -0.240 local terms energy: -121.481586 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -368.370276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.370276 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -116.420 Base-Backbone interact. energy: -1.020 local terms energy: -111.990756 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -324.266774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.266774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.266774 (E_RNA) where: Base-Base interactions energy: -215.094 where: short stacking energy: -97.588 Base-Backbone interact. energy: -0.029 local terms energy: -109.144661 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.597 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -355.900170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.900170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.900170 (E_RNA) where: Base-Base interactions energy: -245.765 where: short stacking energy: -112.438 Base-Backbone interact. energy: -0.250 local terms energy: -109.884516 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -293.737331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.737331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737331 (E_RNA) where: Base-Base interactions energy: -209.749 where: short stacking energy: -91.234 Base-Backbone interact. energy: -0.141 local terms energy: -83.847620 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -122.733609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.733609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.733609 (E_RNA) where: Base-Base interactions energy: -46.669 where: short stacking energy: -34.304 Base-Backbone interact. energy: 1.089 local terms energy: -77.152645 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -1.977 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -112.036215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.036215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.036215 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -29.101 Base-Backbone interact. energy: 1.091 local terms energy: -62.126315 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -3.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -104.657577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.657577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.657577 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -32.083 Base-Backbone interact. energy: -0.311 local terms energy: -63.746658 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -398.224491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.224491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.224491 (E_RNA) where: Base-Base interactions energy: -266.883 where: short stacking energy: -121.966 Base-Backbone interact. energy: -1.878 local terms energy: -129.464218 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -37.991 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: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -383.005535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.005535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.005535 (E_RNA) where: Base-Base interactions energy: -262.555 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.006 local terms energy: -120.444130 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -391.929030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.929030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.929030 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.663 local terms energy: -129.214349 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -376.179846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.179846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.179846 (E_RNA) where: Base-Base interactions energy: -250.075 where: short stacking energy: -107.319 Base-Backbone interact. energy: -0.580 local terms energy: -125.524615 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.804 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -366.625898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.625898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.625898 (E_RNA) where: Base-Base interactions energy: -248.946 where: short stacking energy: -100.790 Base-Backbone interact. energy: -0.590 local terms energy: -117.090037 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -341.486748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.486748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.486748 (E_RNA) where: Base-Base interactions energy: -233.053 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.420 local terms energy: -108.013551 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -271.659855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.659855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.659855 (E_RNA) where: Base-Base interactions energy: -176.359 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.052 local terms energy: -95.248575 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -139.000919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.000919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.000919 (E_RNA) where: Base-Base interactions energy: -64.395 where: short stacking energy: -45.069 Base-Backbone interact. energy: -0.379 local terms energy: -74.226225 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -115.760857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.760857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.760857 (E_RNA) where: Base-Base interactions energy: -46.706 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.306 local terms energy: -68.748069 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -115.690795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690795 (E_RNA) where: Base-Base interactions energy: -36.085 where: short stacking energy: -34.427 Base-Backbone interact. energy: 0.432 local terms energy: -80.037818 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -384.685097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685097 (E_RNA) where: Base-Base interactions energy: -268.701 where: short stacking energy: -120.874 Base-Backbone interact. energy: -0.055 local terms energy: -115.928424 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -384.517579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.517579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.517579 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.173 local terms energy: -111.370615 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.563 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: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -375.354464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.354464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.354464 (E_RNA) where: Base-Base interactions energy: -262.155 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.201 local terms energy: -112.998290 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -372.163806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.163806 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -115.513 Base-Backbone interact. energy: -1.386 local terms energy: -112.704557 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -361.981165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.981165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.981165 (E_RNA) where: Base-Base interactions energy: -247.820 where: short stacking energy: -107.236 Base-Backbone interact. energy: -0.101 local terms energy: -114.059855 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -342.678685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.678685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.678685 (E_RNA) where: Base-Base interactions energy: -226.234 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.809 local terms energy: -115.635331 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -295.934003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.934003 (E_RNA) where: Base-Base interactions energy: -199.099 where: short stacking energy: -81.927 Base-Backbone interact. energy: -1.466 local terms energy: -95.368728 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -117.046173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.046173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.046173 (E_RNA) where: Base-Base interactions energy: -41.208 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.327 local terms energy: -75.510953 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -112.960613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.960613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.960613 (E_RNA) where: Base-Base interactions energy: -39.290 where: short stacking energy: -23.173 Base-Backbone interact. energy: -0.780 local terms energy: -72.890677 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -2.301 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -100.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.600355 (E_RNA) where: Base-Base interactions energy: -29.052 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.017 local terms energy: -71.531912 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -383.449366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.449366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.449366 (E_RNA) where: Base-Base interactions energy: -263.449 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.369 local terms energy: -119.631964 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -377.077059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.077059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.077059 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -110.029 Base-Backbone interact. energy: -0.009 local terms energy: -119.628962 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -365.855572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.855572 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.361 local terms energy: -106.866839 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -372.016885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.016885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.016885 (E_RNA) where: Base-Base interactions energy: -257.224 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.168 local terms energy: -114.624424 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -355.016825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.016825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.016825 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.044 local terms energy: -115.361437 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -33.992 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: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -357.201935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.201935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.201935 (E_RNA) where: Base-Base interactions energy: -240.448 where: short stacking energy: -113.541 Base-Backbone interact. energy: -0.011 local terms energy: -116.742643 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -290.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.740765 (E_RNA) where: Base-Base interactions energy: -192.044 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.006 local terms energy: -98.690891 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -119.438966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.438966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.438966 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -34.046 Base-Backbone interact. energy: 0.227 local terms energy: -76.498761 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -116.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.301679 (E_RNA) where: Base-Base interactions energy: -35.227 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.263 local terms energy: -80.811070 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -104.658726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658726 (E_RNA) where: Base-Base interactions energy: -37.057 where: short stacking energy: -28.962 Base-Backbone interact. energy: -1.172 local terms energy: -66.430234 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -392.176893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.176893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176893 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.338 local terms energy: -124.191554 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -382.726296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.726296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.726296 (E_RNA) where: Base-Base interactions energy: -263.106 where: short stacking energy: -113.992 Base-Backbone interact. energy: -0.000 local terms energy: -119.620000 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -371.791738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.791738 (E_RNA) where: Base-Base interactions energy: -255.165 where: short stacking energy: -115.373 Base-Backbone interact. energy: -0.391 local terms energy: -116.236067 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -13.683 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: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -365.162892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162892 (E_RNA) where: Base-Base interactions energy: -242.829 where: short stacking energy: -112.950 Base-Backbone interact. energy: -0.887 local terms energy: -121.447056 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -347.090022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.090022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.090022 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.339 local terms energy: -109.286747 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -353.705616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.705616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.705616 (E_RNA) where: Base-Base interactions energy: -236.622 where: short stacking energy: -105.833 Base-Backbone interact. energy: -0.020 local terms energy: -117.063038 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -310.624066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.624066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.624066 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.061 local terms energy: -104.768662 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -23.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -121.855199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.855199 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -43.186 Base-Backbone interact. energy: 0.267 local terms energy: -77.074990 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -115.067012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.067012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.067012 (E_RNA) where: Base-Base interactions energy: -46.026 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.335 local terms energy: -68.706708 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -110.154280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154280 (E_RNA) where: Base-Base interactions energy: -44.584 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.626 local terms energy: -64.943991 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -389.184882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.184882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.184882 (E_RNA) where: Base-Base interactions energy: -265.755 where: short stacking energy: -114.333 Base-Backbone interact. energy: -0.043 local terms energy: -123.386577 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -382.878461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.878461 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.074 local terms energy: -111.662973 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -15.184 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -383.856289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856289 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.641 local terms energy: -115.330859 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.774 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: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -367.666056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.666056 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -107.103 Base-Backbone interact. energy: -0.005 local terms energy: -119.977480 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -346.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679824 (E_RNA) where: Base-Base interactions energy: -241.489 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.072 local terms energy: -105.119023 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -353.838451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.838451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.838451 (E_RNA) where: Base-Base interactions energy: -244.678 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.082 local terms energy: -109.078116 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -287.052526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.052526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.052526 (E_RNA) where: Base-Base interactions energy: -182.036 where: short stacking energy: -82.387 Base-Backbone interact. energy: -0.075 local terms energy: -104.942031 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -112.849038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.849038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.849038 (E_RNA) where: Base-Base interactions energy: -41.795 where: short stacking energy: -34.086 Base-Backbone interact. energy: -0.102 local terms energy: -70.951799 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: 1.023 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -137.850665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.850665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.850665 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.176 local terms energy: -86.652944 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -105.058265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.058265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.058265 (E_RNA) where: Base-Base interactions energy: -40.852 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.393 local terms energy: -63.812722 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -391.752051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.752051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.752051 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -121.421 Base-Backbone interact. energy: -0.001 local terms energy: -126.074597 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -386.006224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006224 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -121.158 Base-Backbone interact. energy: -0.018 local terms energy: -118.153896 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.517 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -388.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.684862 (E_RNA) where: Base-Base interactions energy: -251.085 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.160 local terms energy: -137.439898 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.246 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: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -365.879072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879072 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.076 local terms energy: -124.022820 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -365.154108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.154108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.154108 (E_RNA) where: Base-Base interactions energy: -245.497 where: short stacking energy: -111.520 Base-Backbone interact. energy: -0.001 local terms energy: -119.656365 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -16.651 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -345.754732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.754732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.754732 (E_RNA) where: Base-Base interactions energy: -232.004 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.098 local terms energy: -113.652892 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -265.983304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.983304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.983304 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.503 local terms energy: -97.939639 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -129.507472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.507472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.507472 (E_RNA) where: Base-Base interactions energy: -43.870 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.474 local terms energy: -85.164370 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -110.784152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.784152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.784152 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.055 local terms energy: -75.660888 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -107.127296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127296 (E_RNA) where: Base-Base interactions energy: -45.814 where: short stacking energy: -32.359 Base-Backbone interact. energy: 1.713 local terms energy: -63.026307 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -8.218 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -387.578453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.578453 (E_RNA) where: Base-Base interactions energy: -262.485 where: short stacking energy: -117.402 Base-Backbone interact. energy: -1.295 local terms energy: -123.798808 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -38.270 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: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -376.716204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716204 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -116.607 Base-Backbone interact. energy: -0.003 local terms energy: -120.683741 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -35.781 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -390.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.136835 (E_RNA) where: Base-Base interactions energy: -267.955 where: short stacking energy: -124.057 Base-Backbone interact. energy: -0.403 local terms energy: -121.778844 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -368.718233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718233 (E_RNA) where: Base-Base interactions energy: -258.071 where: short stacking energy: -99.929 Base-Backbone interact. energy: -0.086 local terms energy: -110.561371 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -361.867639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.867639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.867639 (E_RNA) where: Base-Base interactions energy: -244.358 where: short stacking energy: -103.479 Base-Backbone interact. energy: -0.599 local terms energy: -116.910530 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -354.059941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059941 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -109.847 Base-Backbone interact. energy: -0.922 local terms energy: -106.982509 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -30.005 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: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -261.487005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.487005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.487005 (E_RNA) where: Base-Base interactions energy: -177.221 where: short stacking energy: -81.666 Base-Backbone interact. energy: -1.397 local terms energy: -82.868708 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -15.169 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: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -116.834857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.834857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.834857 (E_RNA) where: Base-Base interactions energy: -39.304 where: short stacking energy: -39.637 Base-Backbone interact. energy: 1.646 local terms energy: -79.177465 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -122.089097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.089097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.089097 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -37.014 Base-Backbone interact. energy: -0.593 local terms energy: -70.531851 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -3.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -161.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.639379 (E_RNA) where: Base-Base interactions energy: -93.151 where: short stacking energy: -53.986 Base-Backbone interact. energy: 0.790 local terms energy: -69.278648 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -382.626248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.626248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.626248 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.083 local terms energy: -124.709591 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -17.829 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -383.173366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.173366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.173366 (E_RNA) where: Base-Base interactions energy: -250.843 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.025 local terms energy: -132.305865 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -38.027 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: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -385.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484986 (E_RNA) where: Base-Base interactions energy: -262.817 where: short stacking energy: -113.654 Base-Backbone interact. energy: -0.073 local terms energy: -122.595425 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -376.639992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.639992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.639992 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.289 local terms energy: -119.552445 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -372.267776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.267776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.267776 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -118.294 Base-Backbone interact. energy: -0.579 local terms energy: -120.262069 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -323.763399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.763399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.763399 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.187 local terms energy: -96.242508 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -248.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.650784 (E_RNA) where: Base-Base interactions energy: -155.520 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.161 local terms energy: -92.969879 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -122.208052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208052 (E_RNA) where: Base-Base interactions energy: -43.336 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.494 local terms energy: -78.378596 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -109.617411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.617411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.617411 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -38.729 Base-Backbone interact. energy: 6.037 local terms energy: -69.098731 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -3.553 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -144.247594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.247594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.247594 (E_RNA) where: Base-Base interactions energy: -77.520 where: short stacking energy: -43.188 Base-Backbone interact. energy: 1.674 local terms energy: -68.402048 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -10.672 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: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -387.349533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.349533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.349533 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -111.510 Base-Backbone interact. energy: -0.089 local terms energy: -122.196688 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -383.201304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201304 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -118.647 Base-Backbone interact. energy: -0.418 local terms energy: -115.788317 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -9.924 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -378.875363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.875363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.875363 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.657 local terms energy: -116.148126 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -12.110 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -361.732477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.732477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.732477 (E_RNA) where: Base-Base interactions energy: -243.765 where: short stacking energy: -111.248 Base-Backbone interact. energy: -0.704 local terms energy: -117.264005 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -358.265201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.265201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.265201 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.177 local terms energy: -109.289170 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.653 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -323.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.018154 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.629 local terms energy: -105.154568 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -246.488183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488183 (E_RNA) where: Base-Base interactions energy: -151.380 where: short stacking energy: -68.669 Base-Backbone interact. energy: -1.227 local terms energy: -93.881282 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -120.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.914296 (E_RNA) where: Base-Base interactions energy: -52.265 where: short stacking energy: -40.108 Base-Backbone interact. energy: -1.189 local terms energy: -67.460551 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -14.515 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -127.245707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.245707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.245707 (E_RNA) where: Base-Base interactions energy: -53.429 where: short stacking energy: -35.668 Base-Backbone interact. energy: -0.519 local terms energy: -73.297130 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -165.977422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.977422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.977422 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -52.284 Base-Backbone interact. energy: -1.253 local terms energy: -70.927556 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -8.370 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -398.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.889296 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -115.125 Base-Backbone interact. energy: -0.026 local terms energy: -131.394908 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -378.921576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921576 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -118.741 Base-Backbone interact. energy: -2.327 local terms energy: -126.445505 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -370.274689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.274689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.274689 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.192 local terms energy: -121.319072 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -380.569450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.569450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.569450 (E_RNA) where: Base-Base interactions energy: -262.898 where: short stacking energy: -118.237 Base-Backbone interact. energy: -1.109 local terms energy: -116.562806 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -19.541 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -361.820717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.820717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.820717 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -114.657 Base-Backbone interact. energy: -0.426 local terms energy: -107.676565 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -314.154216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.154216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.154216 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.208 local terms energy: -98.842625 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -268.113340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.113340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.113340 (E_RNA) where: Base-Base interactions energy: -173.145 where: short stacking energy: -66.577 Base-Backbone interact. energy: -0.028 local terms energy: -94.940545 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -122.943372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.943372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.943372 (E_RNA) where: Base-Base interactions energy: -47.036 where: short stacking energy: -43.615 Base-Backbone interact. energy: 0.118 local terms energy: -76.025630 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -119.074267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.074267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.074267 (E_RNA) where: Base-Base interactions energy: -44.616 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.140 local terms energy: -74.317596 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -204.940623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.940623 (E_RNA) where: Base-Base interactions energy: -120.041 where: short stacking energy: -49.895 Base-Backbone interact. energy: -0.738 local terms energy: -84.161991 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -401.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.235550 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -124.777 Base-Backbone interact. energy: -0.012 local terms energy: -132.787530 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.028 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: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -380.319148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319148 (E_RNA) where: Base-Base interactions energy: -256.635 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.045 local terms energy: -123.639011 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -38.398 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -386.332121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.332121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.332121 (E_RNA) where: Base-Base interactions energy: -261.523 where: short stacking energy: -122.208 Base-Backbone interact. energy: 2.581 local terms energy: -127.390124 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -372.235914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.235914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.235914 (E_RNA) where: Base-Base interactions energy: -256.188 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.003 local terms energy: -116.045073 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -16.538 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -354.915984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.915984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.915984 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -98.257 Base-Backbone interact. energy: 2.520 local terms energy: -107.719752 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -345.964773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.964773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.964773 (E_RNA) where: Base-Base interactions energy: -241.428 where: short stacking energy: -98.129 Base-Backbone interact. energy: -0.030 local terms energy: -104.507150 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -30.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -257.592271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.592271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.592271 (E_RNA) where: Base-Base interactions energy: -160.101 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.277 local terms energy: -97.214211 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -115.498705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498705 (E_RNA) where: Base-Base interactions energy: -41.581 where: short stacking energy: -32.725 Base-Backbone interact. energy: 0.140 local terms energy: -74.057441 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -4.618 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -235.770655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.770655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.770655 (E_RNA) where: Base-Base interactions energy: -149.103 where: short stacking energy: -60.739 Base-Backbone interact. energy: -0.840 local terms energy: -85.827756 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -7.697 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: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -116.711386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.711386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.711386 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -26.354 Base-Backbone interact. energy: -0.044 local terms energy: -75.615659 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -402.027139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.027139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.027139 (E_RNA) where: Base-Base interactions energy: -271.116 where: short stacking energy: -116.877 Base-Backbone interact. energy: -1.018 local terms energy: -129.893464 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -379.731712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.731712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.731712 (E_RNA) where: Base-Base interactions energy: -261.505 where: short stacking energy: -116.582 Base-Backbone interact. energy: -0.005 local terms energy: -118.222328 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -38.094 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: 293 Temperature: 1.000000 Total energy: -382.789934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789934 (E_RNA) where: Base-Base interactions energy: -266.996 where: short stacking energy: -112.481 Base-Backbone interact. energy: -0.202 local terms energy: -115.592597 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -17.279 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: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -362.439309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.439309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.439309 (E_RNA) where: Base-Base interactions energy: -250.260 where: short stacking energy: -99.083 Base-Backbone interact. energy: -0.187 local terms energy: -111.992084 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -20.541 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -365.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.281933 (E_RNA) where: Base-Base interactions energy: -265.429 where: short stacking energy: -104.853 Base-Backbone interact. energy: -0.140 local terms energy: -99.713741 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -345.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446043 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -104.803 Base-Backbone interact. energy: -0.211 local terms energy: -103.034297 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -225.376336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.376336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.376336 (E_RNA) where: Base-Base interactions energy: -140.134 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.291 local terms energy: -84.951012 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -272.663234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.663234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.663234 (E_RNA) where: Base-Base interactions energy: -169.558 where: short stacking energy: -78.532 Base-Backbone interact. energy: 1.220 local terms energy: -104.325948 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -110.966123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.966123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.966123 (E_RNA) where: Base-Base interactions energy: -45.291 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.244 local terms energy: -65.431178 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -111.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.291218 (E_RNA) where: Base-Base interactions energy: -34.992 where: short stacking energy: -34.992 Base-Backbone interact. energy: -0.256 local terms energy: -76.042289 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -402.728531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.728531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.728531 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -116.155 Base-Backbone interact. energy: -0.591 local terms energy: -134.076071 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -377.404670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.404670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.404670 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -120.523 Base-Backbone interact. energy: -0.074 local terms energy: -119.357776 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -376.666990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.666990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.666990 (E_RNA) where: Base-Base interactions energy: -261.789 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.109 local terms energy: -114.768952 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.910 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: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -354.497547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.497547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.497547 (E_RNA) where: Base-Base interactions energy: -238.336 where: short stacking energy: -100.481 Base-Backbone interact. energy: -0.126 local terms energy: -116.035365 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -373.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103175 (E_RNA) where: Base-Base interactions energy: -255.604 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.604 local terms energy: -116.895582 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.734 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: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -347.611441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.611441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.611441 (E_RNA) where: Base-Base interactions energy: -241.146 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.001 local terms energy: -106.465212 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.352 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -264.119114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.119114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119114 (E_RNA) where: Base-Base interactions energy: -171.223 where: short stacking energy: -77.550 Base-Backbone interact. energy: -1.467 local terms energy: -91.428760 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -210.148504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.148504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.148504 (E_RNA) where: Base-Base interactions energy: -128.646 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.584 local terms energy: -80.918854 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -14.296 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: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -117.033603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.033603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.033603 (E_RNA) where: Base-Base interactions energy: -51.949 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.020 local terms energy: -65.065385 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -96.728272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.728272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.728272 (E_RNA) where: Base-Base interactions energy: -34.186 where: short stacking energy: -29.116 Base-Backbone interact. energy: -0.491 local terms energy: -62.050887 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 4.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -397.233170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.233170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.233170 (E_RNA) where: Base-Base interactions energy: -265.314 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.031 local terms energy: -131.887463 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -391.984690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.984690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.984690 (E_RNA) where: Base-Base interactions energy: -261.609 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.047 local terms energy: -130.328960 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -372.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.227484 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.015 local terms energy: -124.431214 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -361.294792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.294792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294792 (E_RNA) where: Base-Base interactions energy: -247.306 where: short stacking energy: -106.155 Base-Backbone interact. energy: -2.768 local terms energy: -111.221066 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.689 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -359.643583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.643583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.643583 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.002 local terms energy: -119.730829 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -14.003 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -329.258867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.258867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.258867 (E_RNA) where: Base-Base interactions energy: -227.210 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.190 local terms energy: -101.858818 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -26.635 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -235.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.598805 (E_RNA) where: Base-Base interactions energy: -135.543 where: short stacking energy: -62.857 Base-Backbone interact. energy: -0.078 local terms energy: -99.977787 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -198.254470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.254470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.254470 (E_RNA) where: Base-Base interactions energy: -118.240 where: short stacking energy: -46.358 Base-Backbone interact. energy: -1.927 local terms energy: -78.087820 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -115.718380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.718380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.718380 (E_RNA) where: Base-Base interactions energy: -57.814 where: short stacking energy: -40.396 Base-Backbone interact. energy: -0.374 local terms energy: -57.530629 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -116.566881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566881 (E_RNA) where: Base-Base interactions energy: -47.651 where: short stacking energy: -35.127 Base-Backbone interact. energy: 2.280 local terms energy: -71.196536 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -384.089265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.089265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.089265 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -118.816 Base-Backbone interact. energy: -0.055 local terms energy: -133.501834 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -36.142 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -388.501531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.501531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.501531 (E_RNA) where: Base-Base interactions energy: -268.688 where: short stacking energy: -119.996 Base-Backbone interact. energy: 0.501 local terms energy: -120.315268 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -379.159202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.159202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.159202 (E_RNA) where: Base-Base interactions energy: -261.020 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.167 local terms energy: -117.972008 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -365.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.749447 (E_RNA) where: Base-Base interactions energy: -252.469 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.791 local terms energy: -112.489812 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -348.288349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288349 (E_RNA) where: Base-Base interactions energy: -230.093 where: short stacking energy: -92.706 Base-Backbone interact. energy: -0.102 local terms energy: -118.093405 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -29.033 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -313.456139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.456139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.456139 (E_RNA) where: Base-Base interactions energy: -199.150 where: short stacking energy: -92.545 Base-Backbone interact. energy: 0.478 local terms energy: -114.783884 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -17.806 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: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -274.292409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.292409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.292409 (E_RNA) where: Base-Base interactions energy: -177.222 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.074 local terms energy: -96.996939 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -200.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165116 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.361 local terms energy: -72.824111 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -6.305 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: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -111.149167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.149167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.149167 (E_RNA) where: Base-Base interactions energy: -42.109 where: short stacking energy: -38.485 Base-Backbone interact. energy: 2.845 local terms energy: -71.884644 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 5.739 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: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -101.519469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.519469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.519469 (E_RNA) where: Base-Base interactions energy: -36.152 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.200 local terms energy: -65.168090 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -6.969 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: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -392.777307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.777307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.777307 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -117.008 Base-Backbone interact. energy: -0.184 local terms energy: -129.069897 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -386.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.138284 (E_RNA) where: Base-Base interactions energy: -260.505 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.185 local terms energy: -125.448773 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.664751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.664751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.664751 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.001 local terms energy: -125.675549 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -364.496477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.496477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.496477 (E_RNA) where: Base-Base interactions energy: -249.519 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.803 local terms energy: -114.174261 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -375.625725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.625725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.625725 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -109.769 Base-Backbone interact. energy: -0.461 local terms energy: -121.236252 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -17.249 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: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -328.496583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.496583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.496583 (E_RNA) where: Base-Base interactions energy: -213.535 where: short stacking energy: -100.973 Base-Backbone interact. energy: -0.314 local terms energy: -114.648146 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -304.100023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.100023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.100023 (E_RNA) where: Base-Base interactions energy: -198.652 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.166 local terms energy: -105.282048 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -208.641367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.641367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.641367 (E_RNA) where: Base-Base interactions energy: -135.176 where: short stacking energy: -51.882 Base-Backbone interact. energy: -1.143 local terms energy: -72.322511 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -104.194931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.194931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.194931 (E_RNA) where: Base-Base interactions energy: -33.206 where: short stacking energy: -21.528 Base-Backbone interact. energy: -0.056 local terms energy: -70.933166 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: 2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -111.534696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534696 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.832 local terms energy: -66.084372 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -11.859 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: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -395.244307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.244307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244307 (E_RNA) where: Base-Base interactions energy: -271.699 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.914 local terms energy: -122.631855 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -379.122275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.122275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.122275 (E_RNA) where: Base-Base interactions energy: -253.149 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.188 local terms energy: -125.785964 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -383.602235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.602235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.602235 (E_RNA) where: Base-Base interactions energy: -256.620 where: short stacking energy: -114.325 Base-Backbone interact. energy: -0.054 local terms energy: -126.927652 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -363.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088539 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.393 local terms energy: -118.340119 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -32.915 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -367.652609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.652609 (E_RNA) where: Base-Base interactions energy: -251.223 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.518 local terms energy: -115.911829 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.173 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: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -315.900290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.900290 (E_RNA) where: Base-Base interactions energy: -210.935 where: short stacking energy: -102.115 Base-Backbone interact. energy: -0.330 local terms energy: -104.635949 where: bonds (distance) C4'-P energy: -11.438 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -306.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.054595 (E_RNA) where: Base-Base interactions energy: -203.156 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.688 local terms energy: -102.210977 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -30.258 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -180.605098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.605098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.605098 (E_RNA) where: Base-Base interactions energy: -102.572 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.053 local terms energy: -77.980584 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -112.288719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.288719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.288719 (E_RNA) where: Base-Base interactions energy: -42.207 where: short stacking energy: -35.516 Base-Backbone interact. energy: 2.183 local terms energy: -72.264891 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -128.570196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.570196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.570196 (E_RNA) where: Base-Base interactions energy: -63.607 where: short stacking energy: -40.281 Base-Backbone interact. energy: -0.238 local terms energy: -64.725972 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -5.096 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -392.159946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.159946 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.005 local terms energy: -133.397268 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -382.656107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.656107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.656107 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.104 local terms energy: -122.256231 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -387.533447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.533447 (E_RNA) where: Base-Base interactions energy: -268.657 where: short stacking energy: -120.971 Base-Backbone interact. energy: -0.249 local terms energy: -118.627652 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.114 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -376.928822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.928822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.928822 (E_RNA) where: Base-Base interactions energy: -260.549 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.158 local terms energy: -116.221597 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.474 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -369.271008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271008 (E_RNA) where: Base-Base interactions energy: -245.585 where: short stacking energy: -108.392 Base-Backbone interact. energy: 1.059 local terms energy: -124.745110 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -315.668869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.668869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668869 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -93.017 Base-Backbone interact. energy: -0.006 local terms energy: -106.908823 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -300.728983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.728983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.728983 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -78.126 Base-Backbone interact. energy: 0.081 local terms energy: -99.641707 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -183.544129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.544129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.544129 (E_RNA) where: Base-Base interactions energy: -102.013 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.346 local terms energy: -81.185843 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -8.127 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -115.994117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.994117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.994117 (E_RNA) where: Base-Base interactions energy: -31.404 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.471 local terms energy: -84.118673 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -125.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.039212 (E_RNA) where: Base-Base interactions energy: -67.776 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.542 local terms energy: -56.721144 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: 0.867 tors. eta vs tors. theta energy: -2.721 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: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -383.600447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.600447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.600447 (E_RNA) where: Base-Base interactions energy: -259.872 where: short stacking energy: -114.734 Base-Backbone interact. energy: -0.591 local terms energy: -123.137167 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.576 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: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -378.319532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.319532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.319532 (E_RNA) where: Base-Base interactions energy: -262.925 where: short stacking energy: -111.087 Base-Backbone interact. energy: -0.010 local terms energy: -115.384552 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -375.975205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975205 (E_RNA) where: Base-Base interactions energy: -249.382 where: short stacking energy: -116.220 Base-Backbone interact. energy: -0.021 local terms energy: -126.572275 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -379.135952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.135952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.135952 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -122.018 Base-Backbone interact. energy: -0.016 local terms energy: -112.614351 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.925 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -353.768567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.768567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.768567 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.317 local terms energy: -111.579373 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -329.473005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.473005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473005 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -99.519 Base-Backbone interact. energy: -0.060 local terms energy: -105.917200 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -29.107 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: 300 Temperature: 1.200000 Total energy: -299.741187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.741187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.741187 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -82.755 Base-Backbone interact. energy: -0.364 local terms energy: -99.488029 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -211.372715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.372715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.372715 (E_RNA) where: Base-Base interactions energy: -140.992 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.262 local terms energy: -70.118115 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -5.350 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: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -107.967484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.967484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.967484 (E_RNA) where: Base-Base interactions energy: -36.783 where: short stacking energy: -32.003 Base-Backbone interact. energy: -0.399 local terms energy: -70.785927 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -97.353973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.353973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.353973 (E_RNA) where: Base-Base interactions energy: -24.829 where: short stacking energy: -24.829 Base-Backbone interact. energy: 0.365 local terms energy: -72.890311 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -0.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -387.748634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.748634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.748634 (E_RNA) where: Base-Base interactions energy: -264.089 where: short stacking energy: -121.852 Base-Backbone interact. energy: 0.527 local terms energy: -124.187241 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -379.202216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.202216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.202216 (E_RNA) where: Base-Base interactions energy: -257.247 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.055 local terms energy: -121.900312 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -38.217 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: 301 Temperature: 1.000000 Total energy: -373.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.059630 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -114.257 Base-Backbone interact. energy: -0.544 local terms energy: -114.378041 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.760 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: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -364.855100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.855100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.855100 (E_RNA) where: Base-Base interactions energy: -245.276 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.441 local terms energy: -119.138050 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -363.748403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.748403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.748403 (E_RNA) where: Base-Base interactions energy: -246.737 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.983 local terms energy: -116.028424 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -349.469535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.469535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.469535 (E_RNA) where: Base-Base interactions energy: -239.392 where: short stacking energy: -91.549 Base-Backbone interact. energy: 0.772 local terms energy: -110.849577 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -296.746559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.746559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.746559 (E_RNA) where: Base-Base interactions energy: -196.232 where: short stacking energy: -88.380 Base-Backbone interact. energy: -0.137 local terms energy: -100.377633 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -26.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -203.639492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.639492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.639492 (E_RNA) where: Base-Base interactions energy: -131.820 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.454 local terms energy: -71.365619 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -5.581 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: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -121.924630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.924630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.924630 (E_RNA) where: Base-Base interactions energy: -37.077 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.049 local terms energy: -84.798811 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -118.948287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.948287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.948287 (E_RNA) where: Base-Base interactions energy: -52.016 where: short stacking energy: -44.399 Base-Backbone interact. energy: 1.540 local terms energy: -68.472599 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -395.171561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171561 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.308 local terms energy: -127.410271 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -388.100553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.100553 (E_RNA) where: Base-Base interactions energy: -267.134 where: short stacking energy: -119.357 Base-Backbone interact. energy: -1.616 local terms energy: -119.350982 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -381.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.480852 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -118.273 Base-Backbone interact. energy: -0.290 local terms energy: -119.352937 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -38.627 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -367.598267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598267 (E_RNA) where: Base-Base interactions energy: -241.338 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.006 local terms energy: -126.253950 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -361.393227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.393227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393227 (E_RNA) where: Base-Base interactions energy: -250.525 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.009 local terms energy: -110.859080 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -337.531674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531674 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -99.467 Base-Backbone interact. energy: 0.070 local terms energy: -110.776329 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -29.643 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: 302 Temperature: 1.200000 Total energy: -292.840859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840859 (E_RNA) where: Base-Base interactions energy: -191.624 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.039 local terms energy: -101.177773 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -195.687912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.687912 (E_RNA) where: Base-Base interactions energy: -123.059 where: short stacking energy: -58.471 Base-Backbone interact. energy: 1.792 local terms energy: -74.420612 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -117.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.413009 (E_RNA) where: Base-Base interactions energy: -34.055 where: short stacking energy: -28.131 Base-Backbone interact. energy: -0.476 local terms energy: -82.882542 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -111.280505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.280505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.280505 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.226 local terms energy: -62.117997 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -393.414505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.414505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414505 (E_RNA) where: Base-Base interactions energy: -276.813 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.059 local terms energy: -116.542407 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -35.436 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -396.788222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.788222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.788222 (E_RNA) where: Base-Base interactions energy: -270.673 where: short stacking energy: -123.273 Base-Backbone interact. energy: 0.300 local terms energy: -126.414994 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -383.494653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.494653 (E_RNA) where: Base-Base interactions energy: -257.777 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.046 local terms energy: -125.671704 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -20.869 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: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -367.705474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.705474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.705474 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.003 local terms energy: -113.698687 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -363.716749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.716749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.716749 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.579 local terms energy: -111.165329 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -17.983 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: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -339.199297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.199297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199297 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -101.392 Base-Backbone interact. energy: -0.053 local terms energy: -109.863836 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -288.858664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858664 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -93.104 Base-Backbone interact. energy: -0.038 local terms energy: -92.904670 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -235.068193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.068193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.068193 (E_RNA) where: Base-Base interactions energy: -146.079 where: short stacking energy: -60.926 Base-Backbone interact. energy: -0.105 local terms energy: -88.883654 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -15.226 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: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -102.025115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.025115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.025115 (E_RNA) where: Base-Base interactions energy: -41.107 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.503 local terms energy: -60.415394 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -113.188892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.188892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.188892 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.227 local terms energy: -78.292072 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -4.524 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: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -399.308075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.308075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.308075 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -120.169 Base-Backbone interact. energy: -1.443 local terms energy: -127.916230 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -385.685777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685777 (E_RNA) where: Base-Base interactions energy: -261.833 where: short stacking energy: -116.833 Base-Backbone interact. energy: -0.002 local terms energy: -123.851338 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.325 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -380.902232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.902232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.902232 (E_RNA) where: Base-Base interactions energy: -254.152 where: short stacking energy: -113.954 Base-Backbone interact. energy: -0.440 local terms energy: -126.310183 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -372.524369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.524369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.524369 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -110.728 Base-Backbone interact. energy: -0.409 local terms energy: -116.556703 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -370.209030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209030 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -117.563 Base-Backbone interact. energy: -0.000 local terms energy: -115.580370 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -358.149504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149504 (E_RNA) where: Base-Base interactions energy: -243.109 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.013 local terms energy: -115.027314 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -32.594 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -292.949447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.949447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.949447 (E_RNA) where: Base-Base interactions energy: -194.299 where: short stacking energy: -81.192 Base-Backbone interact. energy: 0.599 local terms energy: -99.249302 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -229.809381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.809381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.809381 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -60.981 Base-Backbone interact. energy: 2.122 local terms energy: -89.660634 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -15.348 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: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -127.345925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.345925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.345925 (E_RNA) where: Base-Base interactions energy: -53.728 where: short stacking energy: -50.643 Base-Backbone interact. energy: -1.062 local terms energy: -72.556436 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -6.099 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -107.974512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.974512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.974512 (E_RNA) where: Base-Base interactions energy: -41.006 where: short stacking energy: -39.753 Base-Backbone interact. energy: -0.215 local terms energy: -66.753677 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -392.441580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441580 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.038 local terms energy: -124.787097 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -386.439040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.439040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439040 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.575 local terms energy: -128.970946 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -18.731 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -369.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.252614 (E_RNA) where: Base-Base interactions energy: -239.981 where: short stacking energy: -108.618 Base-Backbone interact. energy: 0.712 local terms energy: -129.983435 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -368.568006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.568006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.568006 (E_RNA) where: Base-Base interactions energy: -252.189 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.256 local terms energy: -116.123351 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -364.359155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.359155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.359155 (E_RNA) where: Base-Base interactions energy: -242.843 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.181 local terms energy: -121.335236 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -316.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.827817 (E_RNA) where: Base-Base interactions energy: -197.605 where: short stacking energy: -91.495 Base-Backbone interact. energy: -0.108 local terms energy: -119.114482 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -30.223 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: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -318.307016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.307016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.307016 (E_RNA) where: Base-Base interactions energy: -216.413 where: short stacking energy: -86.424 Base-Backbone interact. energy: -0.543 local terms energy: -101.350580 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -233.869220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.869220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.869220 (E_RNA) where: Base-Base interactions energy: -147.170 where: short stacking energy: -64.544 Base-Backbone interact. energy: -0.367 local terms energy: -86.332166 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -14.305 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -105.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952687 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -29.802 Base-Backbone interact. energy: 0.196 local terms energy: -71.732965 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -111.980775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.980775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.980775 (E_RNA) where: Base-Base interactions energy: -34.979 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.616 local terms energy: -76.385583 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -400.536834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.536834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536834 (E_RNA) where: Base-Base interactions energy: -262.219 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.874 local terms energy: -137.443702 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -40.278 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -386.859235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.859235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.859235 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.305 local terms energy: -126.079550 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -375.843085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.843085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.843085 (E_RNA) where: Base-Base interactions energy: -251.074 where: short stacking energy: -115.094 Base-Backbone interact. energy: -1.699 local terms energy: -123.069584 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -371.407578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.407578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.407578 (E_RNA) where: Base-Base interactions energy: -255.566 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.006 local terms energy: -115.835050 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -307.527633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.527633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.527633 (E_RNA) where: Base-Base interactions energy: -204.522 where: short stacking energy: -89.084 Base-Backbone interact. energy: -0.604 local terms energy: -102.402023 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -352.078106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.078106 (E_RNA) where: Base-Base interactions energy: -245.718 where: short stacking energy: -113.429 Base-Backbone interact. energy: 0.300 local terms energy: -106.660178 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -31.027 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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -339.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.792267 (E_RNA) where: Base-Base interactions energy: -234.310 where: short stacking energy: -99.937 Base-Backbone interact. energy: -0.008 local terms energy: -105.474475 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -202.599484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.599484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.599484 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -57.029 Base-Backbone interact. energy: 0.014 local terms energy: -78.236639 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -3.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -123.670969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.670969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.670969 (E_RNA) where: Base-Base interactions energy: -49.783 where: short stacking energy: -35.350 Base-Backbone interact. energy: -0.272 local terms energy: -73.615212 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -106.696790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.696790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.696790 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -24.150 Base-Backbone interact. energy: 0.483 local terms energy: -71.830521 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -2.697 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: 307 Temperature: 0.900000 Total energy: -395.325996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.325996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325996 (E_RNA) where: Base-Base interactions energy: -271.235 where: short stacking energy: -122.574 Base-Backbone interact. energy: -0.001 local terms energy: -124.089712 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -389.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237398 (E_RNA) where: Base-Base interactions energy: -262.420 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.107 local terms energy: -126.710737 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -370.130025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.130025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.130025 (E_RNA) where: Base-Base interactions energy: -254.508 where: short stacking energy: -111.756 Base-Backbone interact. energy: -0.468 local terms energy: -115.154000 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -362.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.508552 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -102.497 Base-Backbone interact. energy: 0.345 local terms energy: -108.937851 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -26.878 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: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -296.739417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.739417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.739417 (E_RNA) where: Base-Base interactions energy: -197.327 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.393 local terms energy: -99.019319 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -372.546665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.546665 (E_RNA) where: Base-Base interactions energy: -252.190 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.396 local terms energy: -119.960684 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -347.569708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.569708 (E_RNA) where: Base-Base interactions energy: -241.072 where: short stacking energy: -109.535 Base-Backbone interact. energy: -0.500 local terms energy: -105.998355 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -207.577056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.577056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.577056 (E_RNA) where: Base-Base interactions energy: -124.351 where: short stacking energy: -58.152 Base-Backbone interact. energy: -0.132 local terms energy: -83.094197 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -9.229 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -116.223036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.223036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.223036 (E_RNA) where: Base-Base interactions energy: -41.255 where: short stacking energy: -39.943 Base-Backbone interact. energy: -0.143 local terms energy: -74.824839 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -106.080297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.080297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.080297 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.065 local terms energy: -55.028305 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -1.918 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -391.044412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.044412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.044412 (E_RNA) where: Base-Base interactions energy: -265.076 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.225 local terms energy: -125.743274 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -386.363335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.363335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.363335 (E_RNA) where: Base-Base interactions energy: -259.073 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.851 local terms energy: -126.439930 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -382.258015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.258015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.258015 (E_RNA) where: Base-Base interactions energy: -265.119 where: short stacking energy: -121.870 Base-Backbone interact. energy: -0.973 local terms energy: -116.166711 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -38.911 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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -362.807915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807915 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.092 local terms energy: -111.612204 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.919 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: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -372.048395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.048395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.048395 (E_RNA) where: Base-Base interactions energy: -260.166 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.239 local terms energy: -111.643833 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -306.416308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.416308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.416308 (E_RNA) where: Base-Base interactions energy: -202.136 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.024 local terms energy: -104.255966 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -351.240748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.240748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.240748 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.253 local terms energy: -108.534012 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -206.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136167 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -58.818 Base-Backbone interact. energy: -0.185 local terms energy: -88.049916 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -111.207874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.207874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.207874 (E_RNA) where: Base-Base interactions energy: -40.804 where: short stacking energy: -40.904 Base-Backbone interact. energy: 0.181 local terms energy: -70.584793 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -119.172128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.172128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.172128 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.410 local terms energy: -72.165809 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -386.979202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.979202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.979202 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.207 local terms energy: -124.824312 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.548 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -379.094042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.094042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094042 (E_RNA) where: Base-Base interactions energy: -265.979 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.061 local terms energy: -113.054515 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -373.758189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758189 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -116.250 Base-Backbone interact. energy: 0.728 local terms energy: -117.855229 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -362.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.688598 (E_RNA) where: Base-Base interactions energy: -247.035 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.037 local terms energy: -115.616761 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -355.592566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.592566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.592566 (E_RNA) where: Base-Base interactions energy: -238.822 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.002 local terms energy: -116.768848 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -363.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.765200 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -110.387 Base-Backbone interact. energy: -0.051 local terms energy: -114.502637 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -11.250 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -284.856037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.856037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.856037 (E_RNA) where: Base-Base interactions energy: -189.750 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.161 local terms energy: -94.945153 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -208.791489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.791489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791489 (E_RNA) where: Base-Base interactions energy: -130.153 where: short stacking energy: -57.215 Base-Backbone interact. energy: -1.140 local terms energy: -77.498688 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -121.022062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.022062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.022062 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.251 local terms energy: -79.523502 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -11.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -99.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.366850 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.900 local terms energy: -55.972220 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -5.444 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -4.729 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -393.077388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.077388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.077388 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.313 local terms energy: -131.669448 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -381.188355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.188355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188355 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.025 local terms energy: -120.010431 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -383.735008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.735008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.735008 (E_RNA) where: Base-Base interactions energy: -258.218 where: short stacking energy: -112.253 Base-Backbone interact. energy: -0.915 local terms energy: -124.601926 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -367.193956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.193956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.193956 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.002 local terms energy: -115.468528 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -368.831826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.831826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.831826 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -116.555 Base-Backbone interact. energy: 0.519 local terms energy: -115.454459 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -11.019 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: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -333.941702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.941702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.941702 (E_RNA) where: Base-Base interactions energy: -218.219 where: short stacking energy: -104.440 Base-Backbone interact. energy: -0.022 local terms energy: -115.700139 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -34.481 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -279.554901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.554901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.554901 (E_RNA) where: Base-Base interactions energy: -186.844 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.402 local terms energy: -92.309551 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -239.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.035607 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -62.685 Base-Backbone interact. energy: -1.046 local terms energy: -77.111723 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -13.939 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -134.028965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.028965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.028965 (E_RNA) where: Base-Base interactions energy: -63.173 where: short stacking energy: -47.210 Base-Backbone interact. energy: 1.906 local terms energy: -72.762221 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -106.786812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786812 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -27.483 Base-Backbone interact. energy: 0.481 local terms energy: -62.077311 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -388.704176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.704176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.704176 (E_RNA) where: Base-Base interactions energy: -267.742 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.053 local terms energy: -120.909087 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -388.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.136273 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -117.622 Base-Backbone interact. energy: -3.305 local terms energy: -123.248626 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -379.030471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.030471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.030471 (E_RNA) where: Base-Base interactions energy: -258.307 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.001 local terms energy: -120.722343 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.256 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -364.445633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.445633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.445633 (E_RNA) where: Base-Base interactions energy: -255.507 where: short stacking energy: -107.123 Base-Backbone interact. energy: -0.322 local terms energy: -108.616434 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -364.098559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.098559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.098559 (E_RNA) where: Base-Base interactions energy: -239.382 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.012 local terms energy: -124.704339 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -36.428 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -336.817504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.817504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817504 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.147 local terms energy: -104.659502 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -271.832035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.832035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.832035 (E_RNA) where: Base-Base interactions energy: -170.654 where: short stacking energy: -87.833 Base-Backbone interact. energy: -0.036 local terms energy: -101.141163 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -241.595450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.595450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.595450 (E_RNA) where: Base-Base interactions energy: -146.376 where: short stacking energy: -64.676 Base-Backbone interact. energy: -0.219 local terms energy: -95.000919 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -18.586 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: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -119.357210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357210 (E_RNA) where: Base-Base interactions energy: -47.507 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.319 local terms energy: -71.531604 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -7.477 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: 311 Temperature: 1.350000 Total energy: -122.989355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.989355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.989355 (E_RNA) where: Base-Base interactions energy: -54.177 where: short stacking energy: -44.765 Base-Backbone interact. energy: -0.609 local terms energy: -68.203678 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.109 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: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -396.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.145425 (E_RNA) where: Base-Base interactions energy: -274.817 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.284 local terms energy: -121.044544 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -386.713963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713963 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.050 local terms energy: -129.725663 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -373.536468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.536468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.536468 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.159 local terms energy: -119.862240 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -381.278953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.278953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.278953 (E_RNA) where: Base-Base interactions energy: -256.977 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.411 local terms energy: -123.890707 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -372.213789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.213789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.213789 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -107.563 Base-Backbone interact. energy: -0.709 local terms energy: -124.089914 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -325.706092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.706092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.706092 (E_RNA) where: Base-Base interactions energy: -213.611 where: short stacking energy: -94.048 Base-Backbone interact. energy: 0.754 local terms energy: -112.848976 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -247.659550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.659550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.659550 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -66.253 Base-Backbone interact. energy: -1.978 local terms energy: -90.015564 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -233.191769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.191769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.191769 (E_RNA) where: Base-Base interactions energy: -138.682 where: short stacking energy: -71.198 Base-Backbone interact. energy: -0.599 local terms energy: -93.910947 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -16.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -124.095514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.095514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.095514 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -46.950 Base-Backbone interact. energy: -0.075 local terms energy: -74.738455 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -102.742273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.742273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742273 (E_RNA) where: Base-Base interactions energy: -39.079 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.523 local terms energy: -63.139459 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: 1.981 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -397.449701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.449701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.449701 (E_RNA) where: Base-Base interactions energy: -272.264 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.017 local terms energy: -125.169362 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -397.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.077532 (E_RNA) where: Base-Base interactions energy: -272.281 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.010 local terms energy: -124.786366 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -389.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571757 (E_RNA) where: Base-Base interactions energy: -272.998 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.259 local terms energy: -116.313906 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -365.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.444563 (E_RNA) where: Base-Base interactions energy: -247.071 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.011 local terms energy: -118.363337 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -16.560 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: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.171064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.171064 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -104.060 Base-Backbone interact. energy: -0.051 local terms energy: -121.229946 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -292.195358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.195358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.195358 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -78.572 Base-Backbone interact. energy: -0.477 local terms energy: -109.042459 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -23.433 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: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -309.674382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.674382 (E_RNA) where: Base-Base interactions energy: -205.664 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.312 local terms energy: -103.698956 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -191.742310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.742310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.742310 (E_RNA) where: Base-Base interactions energy: -104.057 where: short stacking energy: -54.561 Base-Backbone interact. energy: -0.256 local terms energy: -87.430120 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -130.006171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.006171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.006171 (E_RNA) where: Base-Base interactions energy: -52.871 where: short stacking energy: -46.481 Base-Backbone interact. energy: -0.253 local terms energy: -76.881868 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -8.984 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -107.592116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.592116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.592116 (E_RNA) where: Base-Base interactions energy: -42.610 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.107 local terms energy: -64.874788 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -389.952297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.952297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.952297 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -120.745 Base-Backbone interact. energy: -0.074 local terms energy: -120.671113 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -380.307613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.307613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.307613 (E_RNA) where: Base-Base interactions energy: -258.459 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.004 local terms energy: -121.844178 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -385.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.067104 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.290 local terms energy: -122.617764 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -363.270376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.270376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.270376 (E_RNA) where: Base-Base interactions energy: -245.966 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.278 local terms energy: -117.026198 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -18.001 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -362.117534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.117534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.117534 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.002 local terms energy: -116.916579 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -261.775111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.775111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.775111 (E_RNA) where: Base-Base interactions energy: -183.867 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.750 local terms energy: -77.157482 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -309.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.743784 (E_RNA) where: Base-Base interactions energy: -202.874 where: short stacking energy: -105.304 Base-Backbone interact. energy: 0.391 local terms energy: -107.260900 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -180.682101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.682101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.682101 (E_RNA) where: Base-Base interactions energy: -104.710 where: short stacking energy: -59.401 Base-Backbone interact. energy: 1.521 local terms energy: -77.493095 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -114.006191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.006191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.006191 (E_RNA) where: Base-Base interactions energy: -42.554 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.518 local terms energy: -70.933827 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -113.216840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.216840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.216840 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -40.416 Base-Backbone interact. energy: -0.311 local terms energy: -73.043701 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -9.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -393.074426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.074426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.074426 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.001 local terms energy: -122.399702 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -34.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -384.410669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.410669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.410669 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.384 local terms energy: -125.713888 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -21.606 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -384.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160941 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.004 local terms energy: -124.168629 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -376.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858460 (E_RNA) where: Base-Base interactions energy: -256.699 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.968 local terms energy: -119.190945 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -358.067407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.067407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.067407 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.126 local terms energy: -110.782548 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -312.147246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.147246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.147246 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -80.929 Base-Backbone interact. energy: -0.077 local terms energy: -103.757990 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -279.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.431149 (E_RNA) where: Base-Base interactions energy: -185.813 where: short stacking energy: -80.604 Base-Backbone interact. energy: -0.877 local terms energy: -92.741789 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -20.731 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -118.722450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.722450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.722450 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -36.444 Base-Backbone interact. energy: -0.274 local terms energy: -71.203799 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -5.338 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -175.401437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.401437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.401437 (E_RNA) where: Base-Base interactions energy: -96.448 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.660 local terms energy: -78.293715 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -5.363 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: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -101.584424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.584424 (E_RNA) where: Base-Base interactions energy: -34.372 where: short stacking energy: -34.372 Base-Backbone interact. energy: 0.715 local terms energy: -67.926900 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -12.798 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: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -388.743431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743431 (E_RNA) where: Base-Base interactions energy: -266.263 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.855 local terms energy: -121.625232 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -374.994593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.994593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.994593 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.371 local terms energy: -115.841931 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -381.165683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165683 (E_RNA) where: Base-Base interactions energy: -259.085 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.002 local terms energy: -122.078144 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -18.406 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -369.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485386 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -106.869 Base-Backbone interact. energy: -1.479 local terms energy: -117.457188 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -358.552449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552449 (E_RNA) where: Base-Base interactions energy: -246.197 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.003 local terms energy: -112.352634 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -13.995 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -331.188981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.188981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.188981 (E_RNA) where: Base-Base interactions energy: -214.907 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.985 local terms energy: -115.296968 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -286.873148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873148 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.348 local terms energy: -88.253029 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -133.203020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.203020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.203020 (E_RNA) where: Base-Base interactions energy: -56.612 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.251 local terms energy: -76.339824 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -3.845 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -185.939634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.939634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.939634 (E_RNA) where: Base-Base interactions energy: -101.379 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.905 local terms energy: -83.656325 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -105.917477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.917477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.917477 (E_RNA) where: Base-Base interactions energy: -52.359 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.353 local terms energy: -53.205935 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -0.000 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: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -395.082414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.082414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.082414 (E_RNA) where: Base-Base interactions energy: -269.127 where: short stacking energy: -122.019 Base-Backbone interact. energy: -1.273 local terms energy: -124.682834 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -386.453501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453501 (E_RNA) where: Base-Base interactions energy: -261.908 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.394 local terms energy: -124.151978 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -384.543667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543667 (E_RNA) where: Base-Base interactions energy: -258.656 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.087 local terms energy: -125.800252 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -15.938 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.507 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -367.732880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.732880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.732880 (E_RNA) where: Base-Base interactions energy: -248.930 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.005 local terms energy: -118.798388 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -364.086350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.086350 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.024 local terms energy: -111.567760 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -315.649904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.649904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.649904 (E_RNA) where: Base-Base interactions energy: -207.923 where: short stacking energy: -92.845 Base-Backbone interact. energy: -0.302 local terms energy: -107.424447 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -25.105 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -318.495859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.495859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.495859 (E_RNA) where: Base-Base interactions energy: -221.876 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.871 local terms energy: -95.748591 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -157.479327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.479327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.479327 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -40.884 Base-Backbone interact. energy: -0.499 local terms energy: -74.658339 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -5.700 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -116.191357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.191357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.191357 (E_RNA) where: Base-Base interactions energy: -45.399 where: short stacking energy: -39.843 Base-Backbone interact. energy: 2.429 local terms energy: -73.221600 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -106.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.937622 (E_RNA) where: Base-Base interactions energy: -23.689 where: short stacking energy: -22.057 Base-Backbone interact. energy: -0.555 local terms energy: -82.693414 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: 2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -396.037773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.037773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.037773 (E_RNA) where: Base-Base interactions energy: -271.110 where: short stacking energy: -122.217 Base-Backbone interact. energy: -0.311 local terms energy: -124.617001 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -384.013818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.013818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.013818 (E_RNA) where: Base-Base interactions energy: -261.320 where: short stacking energy: -114.278 Base-Backbone interact. energy: 0.506 local terms energy: -123.199129 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -373.753167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.753167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.753167 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.595 local terms energy: -113.020667 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -366.941781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.941781 (E_RNA) where: Base-Base interactions energy: -241.519 where: short stacking energy: -106.769 Base-Backbone interact. energy: -0.282 local terms energy: -125.140835 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -324.043492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.043492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043492 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.219 local terms energy: -119.484682 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -321.728243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.728243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.728243 (E_RNA) where: Base-Base interactions energy: -225.490 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.611 local terms energy: -95.628091 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -310.421057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.421057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.421057 (E_RNA) where: Base-Base interactions energy: -214.200 where: short stacking energy: -90.100 Base-Backbone interact. energy: -0.605 local terms energy: -95.616863 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -162.550027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.550027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.550027 (E_RNA) where: Base-Base interactions energy: -88.235 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.687 local terms energy: -73.627402 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -11.462 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -119.185008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.185008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.185008 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.758 local terms energy: -77.786915 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -106.310399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310399 (E_RNA) where: Base-Base interactions energy: -37.290 where: short stacking energy: -37.290 Base-Backbone interact. energy: -0.258 local terms energy: -68.762275 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -403.595301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.595301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.595301 (E_RNA) where: Base-Base interactions energy: -272.099 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.003 local terms energy: -131.492766 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.039 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -393.876410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.876410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.876410 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -120.180 Base-Backbone interact. energy: 0.224 local terms energy: -133.391771 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.003 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -384.249782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.249782 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -120.440 Base-Backbone interact. energy: -0.002 local terms energy: -129.043783 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.784 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -374.285972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.285972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.285972 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -126.049 Base-Backbone interact. energy: -0.831 local terms energy: -115.032580 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -330.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.295599 (E_RNA) where: Base-Base interactions energy: -226.242 where: short stacking energy: -102.442 Base-Backbone interact. energy: -0.046 local terms energy: -104.007408 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -309.646778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.646778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.646778 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -93.085 Base-Backbone interact. energy: -0.275 local terms energy: -99.159805 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -313.681979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.681979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.681979 (E_RNA) where: Base-Base interactions energy: -219.954 where: short stacking energy: -87.077 Base-Backbone interact. energy: -0.459 local terms energy: -93.269106 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -182.555593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.555593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.555593 (E_RNA) where: Base-Base interactions energy: -104.630 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.579 local terms energy: -77.347167 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -130.596138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.596138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.596138 (E_RNA) where: Base-Base interactions energy: -59.564 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.503 local terms energy: -70.529436 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -104.055771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.055771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.055771 (E_RNA) where: Base-Base interactions energy: -38.647 where: short stacking energy: -31.043 Base-Backbone interact. energy: 0.332 local terms energy: -65.740779 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: 3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -391.056601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.056601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056601 (E_RNA) where: Base-Base interactions energy: -264.258 where: short stacking energy: -120.903 Base-Backbone interact. energy: -0.010 local terms energy: -126.788548 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -18.850 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: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -389.179166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.179166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.179166 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.028 local terms energy: -126.486477 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -383.989757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.989757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.989757 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.002 local terms energy: -117.398280 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -361.988896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.988896 (E_RNA) where: Base-Base interactions energy: -243.423 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.038 local terms energy: -118.528616 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -343.908064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.908064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.908064 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -103.685 Base-Backbone interact. energy: 0.196 local terms energy: -114.478611 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -306.310080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.310080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.310080 (E_RNA) where: Base-Base interactions energy: -199.220 where: short stacking energy: -94.892 Base-Backbone interact. energy: -0.037 local terms energy: -107.053598 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -292.768374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.768374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.768374 (E_RNA) where: Base-Base interactions energy: -197.173 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.694 local terms energy: -94.901499 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -178.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.231699 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -48.769 Base-Backbone interact. energy: -0.330 local terms energy: -71.806798 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.958 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -135.203776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.203776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.203776 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -24.143 Base-Backbone interact. energy: -0.058 local terms energy: -70.771203 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -104.521795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.521795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.521795 (E_RNA) where: Base-Base interactions energy: -30.973 where: short stacking energy: -23.174 Base-Backbone interact. energy: -0.818 local terms energy: -72.731091 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -392.134944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.134944 (E_RNA) where: Base-Base interactions energy: -264.815 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.007 local terms energy: -127.312475 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -389.103394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.103394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.103394 (E_RNA) where: Base-Base interactions energy: -264.644 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.040 local terms energy: -124.419080 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -373.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.939002 (E_RNA) where: Base-Base interactions energy: -256.894 where: short stacking energy: -110.268 Base-Backbone interact. energy: -0.244 local terms energy: -116.800339 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.718 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: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -362.768892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.768892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.768892 (E_RNA) where: Base-Base interactions energy: -243.390 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.304 local terms energy: -119.075432 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -32.885 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: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -365.731273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.731273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.731273 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.035 local terms energy: -115.173435 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -292.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.645661 (E_RNA) where: Base-Base interactions energy: -198.197 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.159 local terms energy: -94.289891 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -24.950 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -301.451615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.451615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.451615 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -93.041 Base-Backbone interact. energy: 1.839 local terms energy: -96.570819 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.459 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: 321 Temperature: 1.250000 Total energy: -151.887384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.887384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.887384 (E_RNA) where: Base-Base interactions energy: -84.188 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.411 local terms energy: -67.288423 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -113.934521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.934521 (E_RNA) where: Base-Base interactions energy: -40.220 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.235 local terms energy: -73.479737 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -13.653 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -110.972063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972063 (E_RNA) where: Base-Base interactions energy: -46.566 where: short stacking energy: -42.386 Base-Backbone interact. energy: 0.832 local terms energy: -65.238267 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -394.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.705387 (E_RNA) where: Base-Base interactions energy: -267.191 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.147 local terms energy: -127.367402 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -387.589332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589332 (E_RNA) where: Base-Base interactions energy: -256.751 where: short stacking energy: -113.839 Base-Backbone interact. energy: -0.304 local terms energy: -130.534154 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -379.886918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886918 (E_RNA) where: Base-Base interactions energy: -259.322 where: short stacking energy: -109.612 Base-Backbone interact. energy: -0.739 local terms energy: -119.826102 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -372.994122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.994122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.994122 (E_RNA) where: Base-Base interactions energy: -256.615 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.900 local terms energy: -115.478590 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -359.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.398731 (E_RNA) where: Base-Base interactions energy: -249.184 where: short stacking energy: -110.193 Base-Backbone interact. energy: -0.585 local terms energy: -109.629722 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -32.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -296.375998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.375998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.375998 (E_RNA) where: Base-Base interactions energy: -197.024 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.919 local terms energy: -98.432282 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -301.344611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.344611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.344611 (E_RNA) where: Base-Base interactions energy: -203.155 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.530 local terms energy: -97.659718 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -25.325 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: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -193.813083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813083 (E_RNA) where: Base-Base interactions energy: -113.926 where: short stacking energy: -54.795 Base-Backbone interact. energy: -0.734 local terms energy: -79.153560 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -14.778 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -108.381428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.381428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.381428 (E_RNA) where: Base-Base interactions energy: -47.978 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.483 local terms energy: -59.919924 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: 2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -101.850847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.850847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.850847 (E_RNA) where: Base-Base interactions energy: -36.291 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.652 local terms energy: -64.907202 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: 1.921 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -395.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.265879 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.299 local terms energy: -133.527140 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -380.411715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.411715 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.010 local terms energy: -116.776749 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.750 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -371.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117571 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.025 local terms energy: -115.844758 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -366.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.419377 (E_RNA) where: Base-Base interactions energy: -245.858 where: short stacking energy: -115.389 Base-Backbone interact. energy: -0.005 local terms energy: -120.557120 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -352.673134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.673134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.673134 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -105.667 Base-Backbone interact. energy: -0.290 local terms energy: -110.252656 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -302.745376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745376 (E_RNA) where: Base-Base interactions energy: -198.029 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.814 local terms energy: -103.902257 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -274.048007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.048007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.048007 (E_RNA) where: Base-Base interactions energy: -186.592 where: short stacking energy: -74.331 Base-Backbone interact. energy: -1.277 local terms energy: -86.179518 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -116.994363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.994363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.994363 (E_RNA) where: Base-Base interactions energy: -39.851 where: short stacking energy: -34.291 Base-Backbone interact. energy: -0.200 local terms energy: -76.943756 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -215.241220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.241220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.241220 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -64.826 Base-Backbone interact. energy: -1.090 local terms energy: -91.545085 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -103.543480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.543480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543480 (E_RNA) where: Base-Base interactions energy: -28.700 where: short stacking energy: -28.700 Base-Backbone interact. energy: 2.262 local terms energy: -77.105732 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -1.142 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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -398.964027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.964027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.964027 (E_RNA) where: Base-Base interactions energy: -278.060 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.239 local terms energy: -120.665269 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -388.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.417517 (E_RNA) where: Base-Base interactions energy: -257.097 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.217 local terms energy: -131.103661 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -17.486 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -371.863884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.863884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.863884 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -111.484 Base-Backbone interact. energy: -0.057 local terms energy: -121.181211 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -365.011266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.011266 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -112.701 Base-Backbone interact. energy: -0.227 local terms energy: -116.432154 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -314.587224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.587224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.587224 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.823 local terms energy: -99.808437 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -361.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.098635 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -113.571 Base-Backbone interact. energy: -0.048 local terms energy: -116.705484 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -33.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -283.901845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.901845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.901845 (E_RNA) where: Base-Base interactions energy: -193.852 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.145 local terms energy: -89.904341 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -21.371 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: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -118.098552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.098552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.098552 (E_RNA) where: Base-Base interactions energy: -43.759 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.132 local terms energy: -74.207934 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -13.095 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: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -243.856076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.856076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856076 (E_RNA) where: Base-Base interactions energy: -157.727 where: short stacking energy: -77.953 Base-Backbone interact. energy: -0.018 local terms energy: -86.110921 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -16.582 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.214908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.214908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.214908 (E_RNA) where: Base-Base interactions energy: -49.467 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.645 local terms energy: -62.102994 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -402.471724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.471724 (E_RNA) where: Base-Base interactions energy: -275.956 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.150 local terms energy: -126.365414 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -377.575093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.575093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.575093 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -110.479 Base-Backbone interact. energy: -0.285 local terms energy: -121.535483 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -373.400633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.400633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.400633 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -103.435 Base-Backbone interact. energy: -0.028 local terms energy: -122.389646 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -31.629 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -365.661503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.661503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.661503 (E_RNA) where: Base-Base interactions energy: -246.593 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.001 local terms energy: -119.068192 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -320.632139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.632139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.632139 (E_RNA) where: Base-Base interactions energy: -211.849 where: short stacking energy: -95.216 Base-Backbone interact. energy: -0.017 local terms energy: -108.765968 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -26.087 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -279.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.233718 (E_RNA) where: Base-Base interactions energy: -192.040 where: short stacking energy: -72.409 Base-Backbone interact. energy: -1.364 local terms energy: -85.828826 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -344.315320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.315320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.315320 (E_RNA) where: Base-Base interactions energy: -234.933 where: short stacking energy: -96.439 Base-Backbone interact. energy: -0.470 local terms energy: -108.912138 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.738 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -230.194835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.194835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.194835 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -74.763 Base-Backbone interact. energy: -0.266 local terms energy: -79.406185 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -19.683 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: 325 Temperature: 1.300000 Total energy: -114.955520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.955520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.955520 (E_RNA) where: Base-Base interactions energy: -35.072 where: short stacking energy: -30.209 Base-Backbone interact. energy: -0.317 local terms energy: -79.566559 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.406 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: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -114.446552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.446552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.446552 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -44.637 Base-Backbone interact. energy: 0.238 local terms energy: -68.704841 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -393.949147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.949147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.949147 (E_RNA) where: Base-Base interactions energy: -266.519 where: short stacking energy: -116.483 Base-Backbone interact. energy: -0.028 local terms energy: -127.401762 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -387.080839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.080839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.080839 (E_RNA) where: Base-Base interactions energy: -267.938 where: short stacking energy: -123.002 Base-Backbone interact. energy: -0.004 local terms energy: -119.139431 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -379.949463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.949463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.949463 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -114.936 Base-Backbone interact. energy: 0.657 local terms energy: -125.150079 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -369.796316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.796316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.796316 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.017 local terms energy: -123.795023 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -297.588455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588455 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -80.256 Base-Backbone interact. energy: -0.100 local terms energy: -97.165981 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -315.320553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.320553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.320553 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.086 local terms energy: -104.373571 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -336.110072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.110072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.110072 (E_RNA) where: Base-Base interactions energy: -224.338 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.006 local terms energy: -111.766663 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -242.946011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.946011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.946011 (E_RNA) where: Base-Base interactions energy: -158.555 where: short stacking energy: -78.025 Base-Backbone interact. energy: -0.223 local terms energy: -84.168097 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -19.742 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -123.174515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.174515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.174515 (E_RNA) where: Base-Base interactions energy: -64.083 where: short stacking energy: -37.469 Base-Backbone interact. energy: -1.008 local terms energy: -58.084174 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -102.482031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.482031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.482031 (E_RNA) where: Base-Base interactions energy: -36.930 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.454 local terms energy: -65.097481 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -386.371963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.371963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371963 (E_RNA) where: Base-Base interactions energy: -259.547 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.480 local terms energy: -126.344639 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -385.467430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.467430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.467430 (E_RNA) where: Base-Base interactions energy: -258.137 where: short stacking energy: -125.398 Base-Backbone interact. energy: -0.837 local terms energy: -126.493699 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -387.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.620019 (E_RNA) where: Base-Base interactions energy: -260.608 where: short stacking energy: -114.116 Base-Backbone interact. energy: -0.035 local terms energy: -126.976390 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -378.550384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550384 (E_RNA) where: Base-Base interactions energy: -258.621 where: short stacking energy: -118.891 Base-Backbone interact. energy: -0.052 local terms energy: -119.877401 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -301.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912343 (E_RNA) where: Base-Base interactions energy: -197.610 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.055 local terms energy: -104.247869 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -345.037325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.037325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.037325 (E_RNA) where: Base-Base interactions energy: -240.054 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.822 local terms energy: -104.161122 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -321.554430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.554430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.554430 (E_RNA) where: Base-Base interactions energy: -214.928 where: short stacking energy: -100.529 Base-Backbone interact. energy: -0.485 local terms energy: -106.141140 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -244.351137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.351137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.351137 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -67.849 Base-Backbone interact. energy: -0.184 local terms energy: -92.243818 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -15.431 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -110.787568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.787568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.787568 (E_RNA) where: Base-Base interactions energy: -36.213 where: short stacking energy: -35.704 Base-Backbone interact. energy: -0.174 local terms energy: -74.400419 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -117.750875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.750875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.750875 (E_RNA) where: Base-Base interactions energy: -44.872 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.884 local terms energy: -71.994674 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -402.316946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.316946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.316946 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.664 local terms energy: -134.929612 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -384.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.074561 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -114.043 Base-Backbone interact. energy: -0.612 local terms energy: -127.373339 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -20.844 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -387.473752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.473752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.473752 (E_RNA) where: Base-Base interactions energy: -262.307 where: short stacking energy: -113.786 Base-Backbone interact. energy: -0.007 local terms energy: -125.160217 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -377.637332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.637332 (E_RNA) where: Base-Base interactions energy: -252.628 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.001 local terms energy: -125.008815 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -370.038364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.038364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.038364 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -119.830 Base-Backbone interact. energy: -0.846 local terms energy: -116.119192 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -287.319514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.319514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.319514 (E_RNA) where: Base-Base interactions energy: -192.757 where: short stacking energy: -84.379 Base-Backbone interact. energy: -0.599 local terms energy: -93.963116 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -26.114 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -298.979822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.979822 (E_RNA) where: Base-Base interactions energy: -201.037 where: short stacking energy: -88.789 Base-Backbone interact. energy: 2.449 local terms energy: -100.391061 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -225.943047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.943047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.943047 (E_RNA) where: Base-Base interactions energy: -131.558 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.119 local terms energy: -94.266373 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -18.406 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -129.629225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.629225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.629225 (E_RNA) where: Base-Base interactions energy: -52.222 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.130 local terms energy: -77.277123 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -105.892584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892584 (E_RNA) where: Base-Base interactions energy: -43.357 where: short stacking energy: -40.460 Base-Backbone interact. energy: -0.132 local terms energy: -62.404190 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.648636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.648636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.648636 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -113.596 Base-Backbone interact. energy: -0.027 local terms energy: -127.728083 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -374.834618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.834618 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.053 local terms energy: -115.703510 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -32.804 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -373.252284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.252284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.252284 (E_RNA) where: Base-Base interactions energy: -251.683 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.926 local terms energy: -120.643768 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -361.975723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.975723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.975723 (E_RNA) where: Base-Base interactions energy: -243.618 where: short stacking energy: -108.239 Base-Backbone interact. energy: -0.251 local terms energy: -118.107415 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.749 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -354.723708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.723708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.723708 (E_RNA) where: Base-Base interactions energy: -237.853 where: short stacking energy: -97.948 Base-Backbone interact. energy: 4.216 local terms energy: -121.087442 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -29.765 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: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -304.202918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.202918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.202918 (E_RNA) where: Base-Base interactions energy: -201.871 where: short stacking energy: -88.960 Base-Backbone interact. energy: -1.050 local terms energy: -101.282802 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -23.265 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -298.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295321 (E_RNA) where: Base-Base interactions energy: -196.676 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.665 local terms energy: -100.955071 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -203.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.464340 (E_RNA) where: Base-Base interactions energy: -122.926 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.220 local terms energy: -80.318924 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -8.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -120.783512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.783512 (E_RNA) where: Base-Base interactions energy: -45.024 where: short stacking energy: -31.361 Base-Backbone interact. energy: -0.879 local terms energy: -74.880613 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -107.177439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.177439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.177439 (E_RNA) where: Base-Base interactions energy: -40.287 where: short stacking energy: -40.287 Base-Backbone interact. energy: -0.562 local terms energy: -66.328201 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -394.584962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.584962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.584962 (E_RNA) where: Base-Base interactions energy: -268.479 where: short stacking energy: -119.083 Base-Backbone interact. energy: -0.142 local terms energy: -125.964282 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -390.735446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.735446 (E_RNA) where: Base-Base interactions energy: -269.527 where: short stacking energy: -120.932 Base-Backbone interact. energy: -0.002 local terms energy: -121.205969 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -374.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.383801 (E_RNA) where: Base-Base interactions energy: -254.678 where: short stacking energy: -110.489 Base-Backbone interact. energy: -0.021 local terms energy: -119.684883 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -361.165526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.165526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.165526 (E_RNA) where: Base-Base interactions energy: -248.056 where: short stacking energy: -104.702 Base-Backbone interact. energy: -0.083 local terms energy: -113.026244 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -367.700217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.700217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.700217 (E_RNA) where: Base-Base interactions energy: -250.329 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.041 local terms energy: -117.330048 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -311.066893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066893 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.725 local terms energy: -103.565914 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -23.754 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -290.564682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.564682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.564682 (E_RNA) where: Base-Base interactions energy: -190.788 where: short stacking energy: -84.972 Base-Backbone interact. energy: -0.752 local terms energy: -99.023808 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -22.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -237.388048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.388048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.388048 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -74.530 Base-Backbone interact. energy: -0.115 local terms energy: -85.979181 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -110.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.332252 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.124 local terms energy: -71.979694 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -0.854 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: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -118.002711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.002711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.002711 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -39.680 Base-Backbone interact. energy: -0.770 local terms energy: -73.312631 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -2.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -398.084816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.084816 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -117.756 Base-Backbone interact. energy: -0.294 local terms energy: -127.836363 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -38.165 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: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -385.402353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.402353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.402353 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.027 local terms energy: -122.287942 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -382.856118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.856118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.856118 (E_RNA) where: Base-Base interactions energy: -260.472 where: short stacking energy: -123.581 Base-Backbone interact. energy: -0.083 local terms energy: -122.300788 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -373.723654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.723654 (E_RNA) where: Base-Base interactions energy: -259.017 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.391 local terms energy: -114.315811 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -19.144 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -364.017793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.017793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.017793 (E_RNA) where: Base-Base interactions energy: -245.217 where: short stacking energy: -107.614 Base-Backbone interact. energy: -0.730 local terms energy: -118.070764 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.721 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: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -315.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.938355 (E_RNA) where: Base-Base interactions energy: -206.715 where: short stacking energy: -93.266 Base-Backbone interact. energy: 0.341 local terms energy: -109.563529 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.235 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -271.562633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.562633 (E_RNA) where: Base-Base interactions energy: -183.000 where: short stacking energy: -79.967 Base-Backbone interact. energy: -1.487 local terms energy: -87.076113 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -249.869593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.869593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.869593 (E_RNA) where: Base-Base interactions energy: -162.657 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.517 local terms energy: -86.695410 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -105.010101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.010101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.010101 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.287 local terms energy: -70.921764 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -106.147807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.147807 (E_RNA) where: Base-Base interactions energy: -30.425 where: short stacking energy: -34.425 Base-Backbone interact. energy: 0.203 local terms energy: -75.925863 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -387.682785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.682785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.682785 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -123.289 Base-Backbone interact. energy: -0.338 local terms energy: -125.203951 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -384.153239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153239 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.004 local terms energy: -125.584178 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300993 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -110.252 Base-Backbone interact. energy: -0.311 local terms energy: -125.046487 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -11.756 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -368.745938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.745938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.745938 (E_RNA) where: Base-Base interactions energy: -247.222 where: short stacking energy: -115.613 Base-Backbone interact. energy: -0.613 local terms energy: -120.910160 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -38.740 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -356.817652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.817652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.817652 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.000 local terms energy: -112.519569 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.042 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -299.290606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290606 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -87.480 Base-Backbone interact. energy: -0.199 local terms energy: -107.610088 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -337.757174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.757174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.757174 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -104.168 Base-Backbone interact. energy: 0.507 local terms energy: -107.137031 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -251.115003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.115003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.115003 (E_RNA) where: Base-Base interactions energy: -164.703 where: short stacking energy: -69.707 Base-Backbone interact. energy: -1.193 local terms energy: -85.218185 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -19.373 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: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -116.740949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.740949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.740949 (E_RNA) where: Base-Base interactions energy: -47.594 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.199 local terms energy: -68.947816 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -109.101953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.101953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.101953 (E_RNA) where: Base-Base interactions energy: -35.432 where: short stacking energy: -29.086 Base-Backbone interact. energy: 0.407 local terms energy: -74.076553 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -15.858 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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.433310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.433310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.433310 (E_RNA) where: Base-Base interactions energy: -275.644 where: short stacking energy: -122.704 Base-Backbone interact. energy: -0.152 local terms energy: -115.637647 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -387.144432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.144432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.144432 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.006 local terms energy: -117.462661 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.176 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: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -373.512019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.512019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.512019 (E_RNA) where: Base-Base interactions energy: -241.126 where: short stacking energy: -106.243 Base-Backbone interact. energy: -0.040 local terms energy: -132.345668 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -372.830474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.830474 (E_RNA) where: Base-Base interactions energy: -254.751 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.001 local terms energy: -118.077955 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -32.957 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -363.002258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.002258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.002258 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -110.037 Base-Backbone interact. energy: 2.278 local terms energy: -119.652704 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -351.287072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287072 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -106.381 Base-Backbone interact. energy: -0.092 local terms energy: -112.631554 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -303.657513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.657513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.657513 (E_RNA) where: Base-Base interactions energy: -212.200 where: short stacking energy: -87.377 Base-Backbone interact. energy: -0.400 local terms energy: -91.057659 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -23.199 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: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -234.059904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.059904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.059904 (E_RNA) where: Base-Base interactions energy: -153.716 where: short stacking energy: -62.467 Base-Backbone interact. energy: -0.864 local terms energy: -79.480533 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -15.396 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -123.010787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.010787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.010787 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -41.157 Base-Backbone interact. energy: 0.059 local terms energy: -74.660444 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -105.266664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266664 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.295 local terms energy: -62.922611 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -8.122 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: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -386.856543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.856543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.856543 (E_RNA) where: Base-Base interactions energy: -268.955 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.014 local terms energy: -117.887152 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -377.214159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.214159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214159 (E_RNA) where: Base-Base interactions energy: -257.524 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.002 local terms energy: -119.687892 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -34.610 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -371.633277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.633277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.633277 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.307 local terms energy: -120.294437 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.701 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -386.556364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.556364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.556364 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -114.142 Base-Backbone interact. energy: -1.711 local terms energy: -125.448643 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -364.635934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.635934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.635934 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.014 local terms energy: -114.993905 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -356.700922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.700922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.700922 (E_RNA) where: Base-Base interactions energy: -238.479 where: short stacking energy: -107.586 Base-Backbone interact. energy: -0.119 local terms energy: -118.103266 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -30.282 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -240.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.374660 (E_RNA) where: Base-Base interactions energy: -149.763 where: short stacking energy: -68.402 Base-Backbone interact. energy: -0.349 local terms energy: -90.262165 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -16.544 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: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -310.167587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.167587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.167587 (E_RNA) where: Base-Base interactions energy: -215.366 where: short stacking energy: -97.643 Base-Backbone interact. energy: 3.044 local terms energy: -97.845174 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -122.269537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.269537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.269537 (E_RNA) where: Base-Base interactions energy: -52.233 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.096 local terms energy: -69.941102 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -106.241078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.241078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.241078 (E_RNA) where: Base-Base interactions energy: -49.589 where: short stacking energy: -26.012 Base-Backbone interact. energy: 0.378 local terms energy: -57.030306 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: 8.900 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: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -404.089181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.089181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.089181 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.220 local terms energy: -126.996111 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -34.666 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: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -381.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.371537 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -111.862 Base-Backbone interact. energy: -0.969 local terms energy: -126.232534 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -374.433076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433076 (E_RNA) where: Base-Base interactions energy: -252.955 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.899 local terms energy: -120.578808 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -370.997791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.997791 (E_RNA) where: Base-Base interactions energy: -251.533 where: short stacking energy: -105.285 Base-Backbone interact. energy: -0.926 local terms energy: -118.538270 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -366.695102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.695102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.695102 (E_RNA) where: Base-Base interactions energy: -252.331 where: short stacking energy: -107.258 Base-Backbone interact. energy: -0.414 local terms energy: -113.950170 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -346.361355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.361355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.361355 (E_RNA) where: Base-Base interactions energy: -237.480 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.002 local terms energy: -108.879319 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.564 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -255.861276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.861276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.861276 (E_RNA) where: Base-Base interactions energy: -154.153 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.372 local terms energy: -101.335880 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -23.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -300.137138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.137138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.137138 (E_RNA) where: Base-Base interactions energy: -201.836 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.536 local terms energy: -97.764868 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -106.166693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.166693 (E_RNA) where: Base-Base interactions energy: -39.934 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.353 local terms energy: -65.879641 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -103.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.770041 (E_RNA) where: Base-Base interactions energy: -28.629 where: short stacking energy: -26.292 Base-Backbone interact. energy: -0.332 local terms energy: -74.808819 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -399.406061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.406061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.406061 (E_RNA) where: Base-Base interactions energy: -271.947 where: short stacking energy: -118.630 Base-Backbone interact. energy: -0.015 local terms energy: -127.444296 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -374.588909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.588909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.588909 (E_RNA) where: Base-Base interactions energy: -247.407 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.752 local terms energy: -126.430465 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -33.221 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: 336 Temperature: 1.000000 Total energy: -376.303854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303854 (E_RNA) where: Base-Base interactions energy: -257.438 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.002 local terms energy: -118.863505 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -365.234984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.234984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.234984 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.251 local terms energy: -117.202576 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -32.811 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -367.699881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.699881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.699881 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.018 local terms energy: -117.662515 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -356.860190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.860190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.860190 (E_RNA) where: Base-Base interactions energy: -239.943 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.527 local terms energy: -116.390210 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -30.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -313.706001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.706001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.706001 (E_RNA) where: Base-Base interactions energy: -220.651 where: short stacking energy: -96.936 Base-Backbone interact. energy: 1.186 local terms energy: -94.240503 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -249.564923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.564923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.564923 (E_RNA) where: Base-Base interactions energy: -161.756 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.155 local terms energy: -87.654093 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -113.504145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.504145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.504145 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -20.054 Base-Backbone interact. energy: -1.293 local terms energy: -66.782508 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: 7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -126.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.300792 (E_RNA) where: Base-Base interactions energy: -43.987 where: short stacking energy: -33.192 Base-Backbone interact. energy: -0.580 local terms energy: -81.733295 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -394.451125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.451125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.451125 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -115.773 Base-Backbone interact. energy: 0.563 local terms energy: -124.564851 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.733 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.646170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.646170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.646170 (E_RNA) where: Base-Base interactions energy: -265.879 where: short stacking energy: -119.889 Base-Backbone interact. energy: -0.978 local terms energy: -121.789959 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.007 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -381.294500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.294500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.294500 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.604 local terms energy: -117.342102 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -375.610468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.610468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.610468 (E_RNA) where: Base-Base interactions energy: -256.821 where: short stacking energy: -117.588 Base-Backbone interact. energy: -0.989 local terms energy: -117.800046 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -365.207221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.207221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.207221 (E_RNA) where: Base-Base interactions energy: -241.180 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.018 local terms energy: -124.009184 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -351.349984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.349984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.349984 (E_RNA) where: Base-Base interactions energy: -239.557 where: short stacking energy: -102.681 Base-Backbone interact. energy: -0.015 local terms energy: -111.778045 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -303.197010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.197010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.197010 (E_RNA) where: Base-Base interactions energy: -211.608 where: short stacking energy: -94.542 Base-Backbone interact. energy: 1.913 local terms energy: -93.501799 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -212.249154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.249154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.249154 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -56.849 Base-Backbone interact. energy: -0.796 local terms energy: -87.706112 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -13.603 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: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -125.054880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.054880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.054880 (E_RNA) where: Base-Base interactions energy: -51.525 where: short stacking energy: -42.340 Base-Backbone interact. energy: 3.221 local terms energy: -76.750960 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -8.934 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -119.610513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.610513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.610513 (E_RNA) where: Base-Base interactions energy: -48.858 where: short stacking energy: -49.685 Base-Backbone interact. energy: 1.059 local terms energy: -71.811139 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -12.467 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: 338 Temperature: 0.900000 Total energy: -397.915756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.915756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.915756 (E_RNA) where: Base-Base interactions energy: -277.814 where: short stacking energy: -123.313 Base-Backbone interact. energy: -0.017 local terms energy: -120.084567 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -15.921 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -383.932071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.932071 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -112.449 Base-Backbone interact. energy: -0.622 local terms energy: -126.446800 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -390.785774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.785774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.785774 (E_RNA) where: Base-Base interactions energy: -260.565 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.787 local terms energy: -129.433042 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.182 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: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -372.794621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.794621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.794621 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.490 local terms energy: -116.144055 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -365.976905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.976905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.976905 (E_RNA) where: Base-Base interactions energy: -250.395 where: short stacking energy: -106.853 Base-Backbone interact. energy: 0.666 local terms energy: -116.247516 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -16.048 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -351.762411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.762411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.762411 (E_RNA) where: Base-Base interactions energy: -244.585 where: short stacking energy: -109.114 Base-Backbone interact. energy: -0.044 local terms energy: -107.133221 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -236.851929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.851929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.851929 (E_RNA) where: Base-Base interactions energy: -146.822 where: short stacking energy: -70.259 Base-Backbone interact. energy: -0.138 local terms energy: -89.892098 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -300.333576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.333576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.333576 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -90.445 Base-Backbone interact. energy: 0.105 local terms energy: -97.243073 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -109.918698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.918698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.918698 (E_RNA) where: Base-Base interactions energy: -37.856 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.303 local terms energy: -71.760022 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -7.904 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -105.703147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.703147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.703147 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -40.000 Base-Backbone interact. energy: -0.178 local terms energy: -64.451554 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -3.031 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -388.158687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158687 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.016 local terms energy: -129.592816 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -380.613079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613079 (E_RNA) where: Base-Base interactions energy: -257.087 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.004 local terms energy: -123.521866 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -21.058 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -388.739600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.739600 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.033 local terms energy: -125.555880 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -36.980 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: 339 Temperature: 1.050000 Total energy: -364.215153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.215153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.215153 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.080 local terms energy: -112.557388 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -356.261263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.261263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.261263 (E_RNA) where: Base-Base interactions energy: -241.262 where: short stacking energy: -99.372 Base-Backbone interact. energy: -0.220 local terms energy: -114.778862 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -326.170554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.170554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.170554 (E_RNA) where: Base-Base interactions energy: -222.883 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.853 local terms energy: -102.434117 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -26.416 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -246.939322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.939322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939322 (E_RNA) where: Base-Base interactions energy: -150.687 where: short stacking energy: -68.747 Base-Backbone interact. energy: -1.039 local terms energy: -95.213468 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -292.443827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.443827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.443827 (E_RNA) where: Base-Base interactions energy: -202.150 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.252 local terms energy: -90.546069 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -133.086629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.086629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086629 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.342 local terms energy: -82.733741 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -9.868 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: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -105.414973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.414973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414973 (E_RNA) where: Base-Base interactions energy: -34.950 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.258 local terms energy: -70.206388 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: 2.542 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: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -379.760226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.760226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.760226 (E_RNA) where: Base-Base interactions energy: -265.887 where: short stacking energy: -115.585 Base-Backbone interact. energy: -1.091 local terms energy: -112.782443 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -386.330749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.330749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330749 (E_RNA) where: Base-Base interactions energy: -260.371 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.135 local terms energy: -125.824214 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -377.871696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.871696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.871696 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -110.958 Base-Backbone interact. energy: -0.272 local terms energy: -128.382423 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.596 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -366.741524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.741524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.741524 (E_RNA) where: Base-Base interactions energy: -248.911 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.005 local terms energy: -117.825073 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -321.980882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.980882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.980882 (E_RNA) where: Base-Base interactions energy: -212.605 where: short stacking energy: -93.205 Base-Backbone interact. energy: -1.027 local terms energy: -108.349119 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -344.811242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.811242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.811242 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.006 local terms energy: -105.797436 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -332.334018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.334018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.334018 (E_RNA) where: Base-Base interactions energy: -225.565 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.001 local terms energy: -106.767963 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -30.056 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -262.254081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.254081 (E_RNA) where: Base-Base interactions energy: -165.031 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.156 local terms energy: -97.066229 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -19.315 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: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -121.336623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.336623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.336623 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -41.328 Base-Backbone interact. energy: -0.043 local terms energy: -66.874065 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -103.982023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.982023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.982023 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -31.617 Base-Backbone interact. energy: -0.137 local terms energy: -63.199629 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: 1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -393.778274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.778274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.778274 (E_RNA) where: Base-Base interactions energy: -269.850 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.371 local terms energy: -123.557204 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -39.738 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -379.933834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.933834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933834 (E_RNA) where: Base-Base interactions energy: -264.255 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.051 local terms energy: -115.627673 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -366.670424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.670424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.670424 (E_RNA) where: Base-Base interactions energy: -250.609 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.005 local terms energy: -116.056366 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -371.117806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.117806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.117806 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -110.028 Base-Backbone interact. energy: -0.001 local terms energy: -130.288505 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.688 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -316.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.046734 (E_RNA) where: Base-Base interactions energy: -202.558 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.076 local terms energy: -113.412664 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -320.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.884572 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -91.990 Base-Backbone interact. energy: -0.101 local terms energy: -98.724701 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -360.258530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.258530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.258530 (E_RNA) where: Base-Base interactions energy: -244.088 where: short stacking energy: -113.047 Base-Backbone interact. energy: -0.011 local terms energy: -116.159558 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -216.639797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.639797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.639797 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -65.123 Base-Backbone interact. energy: -1.221 local terms energy: -74.943728 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -5.667 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: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -115.317081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.317081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.317081 (E_RNA) where: Base-Base interactions energy: -48.268 where: short stacking energy: -40.137 Base-Backbone interact. energy: 0.030 local terms energy: -67.078729 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -7.380 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: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -115.648985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.648985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.648985 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.432 local terms energy: -80.047018 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -5.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -387.698778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.698778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.698778 (E_RNA) where: Base-Base interactions energy: -257.618 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.255 local terms energy: -129.825103 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -393.548409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.548409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.548409 (E_RNA) where: Base-Base interactions energy: -270.125 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.044 local terms energy: -123.379149 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -368.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.901040 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.003 local terms energy: -120.130845 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -370.095112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.095112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.095112 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -113.545 Base-Backbone interact. energy: -0.155 local terms energy: -123.911624 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -370.114120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.114120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114120 (E_RNA) where: Base-Base interactions energy: -258.330 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.015 local terms energy: -111.769296 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -309.324964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.324964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.324964 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.589 local terms energy: -114.616289 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -336.412640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.412640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.412640 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.026 local terms energy: -99.847066 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.223 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: 342 Temperature: 1.250000 Total energy: -226.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.266104 (E_RNA) where: Base-Base interactions energy: -144.376 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.752 local terms energy: -81.137501 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -133.388696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.388696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.388696 (E_RNA) where: Base-Base interactions energy: -67.434 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.269 local terms energy: -65.686235 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -102.828677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.828677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828677 (E_RNA) where: Base-Base interactions energy: -37.398 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.338 local terms energy: -65.092269 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -388.152642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152642 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.012 local terms energy: -126.048852 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -39.098 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -373.923108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.923108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.923108 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.611 local terms energy: -119.063766 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -377.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.828504 (E_RNA) where: Base-Base interactions energy: -256.405 where: short stacking energy: -112.809 Base-Backbone interact. energy: -0.097 local terms energy: -121.326585 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -375.256145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256145 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -111.081 Base-Backbone interact. energy: 0.246 local terms energy: -120.806254 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.600 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: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -364.087629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.087629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.087629 (E_RNA) where: Base-Base interactions energy: -243.599 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.024 local terms energy: -120.465245 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.483 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -333.910461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.910461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.910461 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.018 local terms energy: -103.596185 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -296.087725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.087725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.087725 (E_RNA) where: Base-Base interactions energy: -200.525 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.563 local terms energy: -94.998748 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.328 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: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -209.759917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.759917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759917 (E_RNA) where: Base-Base interactions energy: -118.104 where: short stacking energy: -60.434 Base-Backbone interact. energy: 0.870 local terms energy: -92.526421 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -203.676253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.676253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.676253 (E_RNA) where: Base-Base interactions energy: -121.367 where: short stacking energy: -61.455 Base-Backbone interact. energy: -1.324 local terms energy: -80.985422 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.464772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.464772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.464772 (E_RNA) where: Base-Base interactions energy: -35.169 where: short stacking energy: -33.593 Base-Backbone interact. energy: -0.099 local terms energy: -73.196492 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -2.344 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: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -388.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.817449 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.000 local terms energy: -131.582425 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -34.721 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: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -383.406001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.406001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.406001 (E_RNA) where: Base-Base interactions energy: -265.815 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.239 local terms energy: -117.351180 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -17.749 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -379.134662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.134662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134662 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -109.260 Base-Backbone interact. energy: -0.007 local terms energy: -129.488876 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -366.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.379362 (E_RNA) where: Base-Base interactions energy: -260.532 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.138 local terms energy: -105.709199 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -32.331 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: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -367.135791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.135791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.135791 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.004 local terms energy: -119.306361 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.671 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: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -328.601359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.601359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601359 (E_RNA) where: Base-Base interactions energy: -225.846 where: short stacking energy: -91.347 Base-Backbone interact. energy: -0.047 local terms energy: -102.709263 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -27.294 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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -310.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.468749 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -87.768 Base-Backbone interact. energy: -0.145 local terms energy: -106.546676 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -28.173 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: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -158.883719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.883719 (E_RNA) where: Base-Base interactions energy: -86.795 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.759 local terms energy: -71.329921 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -4.126 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -216.285312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.285312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.285312 (E_RNA) where: Base-Base interactions energy: -128.053 where: short stacking energy: -64.338 Base-Backbone interact. energy: 0.041 local terms energy: -88.272970 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -109.607771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.607771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.607771 (E_RNA) where: Base-Base interactions energy: -45.935 where: short stacking energy: -39.839 Base-Backbone interact. energy: -0.227 local terms energy: -63.445604 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -1.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -392.274186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.274186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274186 (E_RNA) where: Base-Base interactions energy: -269.812 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.012 local terms energy: -122.450162 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -384.044317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.044317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.044317 (E_RNA) where: Base-Base interactions energy: -263.867 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.003 local terms energy: -120.174538 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -14.847 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: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -384.773003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.773003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.773003 (E_RNA) where: Base-Base interactions energy: -259.622 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.001 local terms energy: -125.149940 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -33.056 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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -374.894681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.894681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.894681 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -120.095 Base-Backbone interact. energy: -0.005 local terms energy: -111.475941 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -32.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -359.446315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.446315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.446315 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -115.468 Base-Backbone interact. energy: -0.295 local terms energy: -109.692587 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -19.063 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -336.177008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.177008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.177008 (E_RNA) where: Base-Base interactions energy: -226.363 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.103 local terms energy: -109.710954 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -303.670452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.670452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.670452 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -84.262 Base-Backbone interact. energy: -1.156 local terms energy: -99.019863 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -27.791 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -205.883003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.883003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.883003 (E_RNA) where: Base-Base interactions energy: -120.425 where: short stacking energy: -63.616 Base-Backbone interact. energy: 1.079 local terms energy: -86.536763 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -107.360139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.360139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.360139 (E_RNA) where: Base-Base interactions energy: -42.367 where: short stacking energy: -41.393 Base-Backbone interact. energy: 0.062 local terms energy: -65.054954 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -4.024 tors. eta vs tors. theta energy: -5.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -100.738975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.738975 (E_RNA) where: Base-Base interactions energy: -26.849 where: short stacking energy: -24.238 Base-Backbone interact. energy: -0.361 local terms energy: -73.528986 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -398.248207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.248207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.248207 (E_RNA) where: Base-Base interactions energy: -270.307 where: short stacking energy: -119.510 Base-Backbone interact. energy: -0.273 local terms energy: -127.667625 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -384.196084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196084 (E_RNA) where: Base-Base interactions energy: -249.603 where: short stacking energy: -115.205 Base-Backbone interact. energy: -1.487 local terms energy: -133.106312 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -369.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.093400 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.023 local terms energy: -121.479843 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -381.906014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.906014 (E_RNA) where: Base-Base interactions energy: -256.039 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.048 local terms energy: -125.818923 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -350.999603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.999603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.999603 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -102.796 Base-Backbone interact. energy: -0.563 local terms energy: -112.718194 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -33.250 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: 346 Temperature: 1.150000 Total energy: -360.017341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.017341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.017341 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.007 local terms energy: -112.786234 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -9.716 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: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -338.062288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062288 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -102.414 Base-Backbone interact. energy: 0.601 local terms energy: -98.371528 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.419 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -217.731950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.731950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.731950 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.114 local terms energy: -77.786368 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -111.401076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.401076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.401076 (E_RNA) where: Base-Base interactions energy: -38.716 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.319 local terms energy: -72.366397 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -116.343447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.343447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.343447 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -25.771 Base-Backbone interact. energy: -0.097 local terms energy: -73.893342 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -393.228490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.228490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.228490 (E_RNA) where: Base-Base interactions energy: -266.528 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.058 local terms energy: -126.641743 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -377.940862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.940862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.940862 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -112.739 Base-Backbone interact. energy: -0.298 local terms energy: -121.675339 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -19.851 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -380.951704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.951704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.951704 (E_RNA) where: Base-Base interactions energy: -263.486 where: short stacking energy: -125.243 Base-Backbone interact. energy: -0.015 local terms energy: -117.450934 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -372.812455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.812455 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -118.218 Base-Backbone interact. energy: 0.002 local terms energy: -117.643744 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -352.686663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.686663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.686663 (E_RNA) where: Base-Base interactions energy: -235.219 where: short stacking energy: -94.851 Base-Backbone interact. energy: -0.240 local terms energy: -117.226921 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -19.540 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: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -350.754440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.754440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.754440 (E_RNA) where: Base-Base interactions energy: -237.547 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.672 local terms energy: -112.536005 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -357.884607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884607 (E_RNA) where: Base-Base interactions energy: -248.000 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.741 local terms energy: -109.143695 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.355 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -206.294331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.294331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.294331 (E_RNA) where: Base-Base interactions energy: -125.725 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.189 local terms energy: -80.380081 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -120.734909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.734909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.734909 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -38.840 Base-Backbone interact. energy: 0.073 local terms energy: -69.013621 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -100.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.105483 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -21.605 Base-Backbone interact. energy: -0.346 local terms energy: -66.092278 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: 5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -386.835294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.835294 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -126.384 Base-Backbone interact. energy: -0.044 local terms energy: -120.209899 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.177 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -386.672771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.672771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.672771 (E_RNA) where: Base-Base interactions energy: -255.583 where: short stacking energy: -117.854 Base-Backbone interact. energy: -2.268 local terms energy: -128.821341 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -39.451 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: 348 Temperature: 1.000000 Total energy: -390.685498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.685498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.685498 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -122.188 Base-Backbone interact. energy: -0.002 local terms energy: -117.546859 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -370.763336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763336 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -99.742 Base-Backbone interact. energy: -0.019 local terms energy: -121.122025 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -359.873973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.873973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.873973 (E_RNA) where: Base-Base interactions energy: -246.130 where: short stacking energy: -112.755 Base-Backbone interact. energy: 0.238 local terms energy: -113.981868 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -346.232444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.232444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.232444 (E_RNA) where: Base-Base interactions energy: -232.194 where: short stacking energy: -100.258 Base-Backbone interact. energy: 0.316 local terms energy: -114.354296 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.994 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: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -335.220076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.220076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.220076 (E_RNA) where: Base-Base interactions energy: -227.760 where: short stacking energy: -98.188 Base-Backbone interact. energy: -0.174 local terms energy: -107.286241 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -28.282 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: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -243.386260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.386260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386260 (E_RNA) where: Base-Base interactions energy: -156.324 where: short stacking energy: -62.889 Base-Backbone interact. energy: -0.268 local terms energy: -86.794190 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -16.731 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -119.850465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.850465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.850465 (E_RNA) where: Base-Base interactions energy: -39.912 where: short stacking energy: -34.963 Base-Backbone interact. energy: 0.764 local terms energy: -80.702330 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -124.932265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.932265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.932265 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.054 local terms energy: -70.457938 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -6.011 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: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -393.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.438885 (E_RNA) where: Base-Base interactions energy: -268.139 where: short stacking energy: -119.746 Base-Backbone interact. energy: -0.161 local terms energy: -125.138223 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.474 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -380.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.501861 (E_RNA) where: Base-Base interactions energy: -257.937 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.585 local terms energy: -121.980541 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -375.795155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.795155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.795155 (E_RNA) where: Base-Base interactions energy: -252.068 where: short stacking energy: -114.457 Base-Backbone interact. energy: 0.940 local terms energy: -124.667937 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -35.833 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: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -378.116477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.116477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.116477 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -117.776 Base-Backbone interact. energy: -0.163 local terms energy: -120.826394 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -316.473883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.473883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.473883 (E_RNA) where: Base-Base interactions energy: -213.481 where: short stacking energy: -99.547 Base-Backbone interact. energy: -0.114 local terms energy: -102.878633 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -336.686817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686817 (E_RNA) where: Base-Base interactions energy: -234.158 where: short stacking energy: -101.639 Base-Backbone interact. energy: 1.339 local terms energy: -103.867468 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -351.684331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.684331 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.008 local terms energy: -108.432685 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -240.415980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.415980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.415980 (E_RNA) where: Base-Base interactions energy: -159.785 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.463 local terms energy: -80.168052 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -109.494159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.494159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.494159 (E_RNA) where: Base-Base interactions energy: -44.644 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.651 local terms energy: -64.199117 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: 4.435 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -102.861316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.861316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861316 (E_RNA) where: Base-Base interactions energy: -38.487 where: short stacking energy: -38.487 Base-Backbone interact. energy: 1.981 local terms energy: -66.354592 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -388.057222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057222 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.121 local terms energy: -129.662595 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.397 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: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -399.144921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.144921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.144921 (E_RNA) where: Base-Base interactions energy: -269.881 where: short stacking energy: -119.415 Base-Backbone interact. energy: -0.653 local terms energy: -128.611313 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -382.721322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.721322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.721322 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.287 local terms energy: -122.290154 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -366.410516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410516 (E_RNA) where: Base-Base interactions energy: -255.112 where: short stacking energy: -113.458 Base-Backbone interact. energy: -0.023 local terms energy: -111.275362 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -20.608 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -376.195354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.195354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.195354 (E_RNA) where: Base-Base interactions energy: -248.920 where: short stacking energy: -112.088 Base-Backbone interact. energy: 1.407 local terms energy: -128.681876 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -19.674 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -326.777625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.777625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777625 (E_RNA) where: Base-Base interactions energy: -211.371 where: short stacking energy: -94.169 Base-Backbone interact. energy: -1.082 local terms energy: -114.325043 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -336.498629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.498629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.498629 (E_RNA) where: Base-Base interactions energy: -233.703 where: short stacking energy: -104.416 Base-Backbone interact. energy: -0.001 local terms energy: -102.794746 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.865 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -244.659448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.659448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.659448 (E_RNA) where: Base-Base interactions energy: -150.066 where: short stacking energy: -72.672 Base-Backbone interact. energy: -0.078 local terms energy: -94.515703 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -114.622469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.622469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.622469 (E_RNA) where: Base-Base interactions energy: -48.188 where: short stacking energy: -37.430 Base-Backbone interact. energy: -1.429 local terms energy: -65.005406 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -109.699827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.699827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.699827 (E_RNA) where: Base-Base interactions energy: -41.692 where: short stacking energy: -39.206 Base-Backbone interact. energy: 0.372 local terms energy: -68.379254 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -392.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.084454 (E_RNA) where: Base-Base interactions energy: -260.874 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.026 local terms energy: -131.184926 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -390.480969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.480969 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -113.147 Base-Backbone interact. energy: -0.036 local terms energy: -128.506269 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.430 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -380.450002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.450002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.450002 (E_RNA) where: Base-Base interactions energy: -261.992 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.068 local terms energy: -118.390601 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -373.071371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.071371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.071371 (E_RNA) where: Base-Base interactions energy: -257.429 where: short stacking energy: -113.671 Base-Backbone interact. energy: -0.001 local terms energy: -115.641899 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -357.954690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.954690 (E_RNA) where: Base-Base interactions energy: -243.686 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.002 local terms energy: -114.266225 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.403 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -306.417244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.417244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.417244 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -91.868 Base-Backbone interact. energy: -0.016 local terms energy: -100.598711 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -318.952956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.952956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.952956 (E_RNA) where: Base-Base interactions energy: -219.861 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.062 local terms energy: -99.029617 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -26.261 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: 351 Temperature: 1.250000 Total energy: -197.459583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.459583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.459583 (E_RNA) where: Base-Base interactions energy: -113.091 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.428 local terms energy: -83.941284 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -115.669314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.669314 (E_RNA) where: Base-Base interactions energy: -51.769 where: short stacking energy: -40.665 Base-Backbone interact. energy: -1.475 local terms energy: -62.424910 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -110.205564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.205564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.205564 (E_RNA) where: Base-Base interactions energy: -37.126 where: short stacking energy: -31.842 Base-Backbone interact. energy: -0.611 local terms energy: -72.468414 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -392.252545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.252545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252545 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.297 local terms energy: -119.475974 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -19.229 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -379.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.408565 (E_RNA) where: Base-Base interactions energy: -257.259 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.146 local terms energy: -122.003384 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -373.373243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373243 (E_RNA) where: Base-Base interactions energy: -251.453 where: short stacking energy: -108.343 Base-Backbone interact. energy: -0.981 local terms energy: -120.938846 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -364.884491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.884491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.884491 (E_RNA) where: Base-Base interactions energy: -247.193 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.059 local terms energy: -117.632374 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -365.852967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.852967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.852967 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.182 local terms energy: -117.373314 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -305.406343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.406343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.406343 (E_RNA) where: Base-Base interactions energy: -196.356 where: short stacking energy: -85.401 Base-Backbone interact. energy: 0.812 local terms energy: -109.862444 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -25.117 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -303.123207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.123207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.123207 (E_RNA) where: Base-Base interactions energy: -200.943 where: short stacking energy: -95.825 Base-Backbone interact. energy: -0.103 local terms energy: -102.077543 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -25.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -194.882037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.882037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.882037 (E_RNA) where: Base-Base interactions energy: -116.248 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.575 local terms energy: -78.058998 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -6.818 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -152.555294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.555294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.555294 (E_RNA) where: Base-Base interactions energy: -84.515 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.727 local terms energy: -67.313040 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -0.502 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -101.835454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.835454 (E_RNA) where: Base-Base interactions energy: -36.017 where: short stacking energy: -34.542 Base-Backbone interact. energy: -0.358 local terms energy: -65.460300 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: 2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.813178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.813178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.813178 (E_RNA) where: Base-Base interactions energy: -263.536 where: short stacking energy: -123.448 Base-Backbone interact. energy: -0.570 local terms energy: -130.707276 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -38.160 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -388.277326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.277326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.277326 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.035 local terms energy: -129.243007 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.307 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: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -373.073998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.073998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.073998 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.000 local terms energy: -123.596615 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -364.603783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.603783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.603783 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -105.772 Base-Backbone interact. energy: -0.557 local terms energy: -112.287929 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -11.798 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -356.485848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.485848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.485848 (E_RNA) where: Base-Base interactions energy: -238.055 where: short stacking energy: -105.939 Base-Backbone interact. energy: -0.380 local terms energy: -118.050951 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -306.534533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.534533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.534533 (E_RNA) where: Base-Base interactions energy: -197.646 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.058 local terms energy: -108.830473 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.561 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -315.042011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.042011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.042011 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.569 local terms energy: -105.287460 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -14.674 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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -176.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.521388 (E_RNA) where: Base-Base interactions energy: -100.090 where: short stacking energy: -43.175 Base-Backbone interact. energy: 0.419 local terms energy: -76.850704 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -210.669761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.669761 (E_RNA) where: Base-Base interactions energy: -127.721 where: short stacking energy: -52.202 Base-Backbone interact. energy: -0.379 local terms energy: -82.570555 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -12.687 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -107.094770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.094770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.094770 (E_RNA) where: Base-Base interactions energy: -45.806 where: short stacking energy: -33.674 Base-Backbone interact. energy: 0.986 local terms energy: -62.274063 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -404.408586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.408586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.408586 (E_RNA) where: Base-Base interactions energy: -268.302 where: short stacking energy: -126.548 Base-Backbone interact. energy: -0.225 local terms energy: -135.882199 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -388.358904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.358904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358904 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.383 local terms energy: -126.586657 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -373.814882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.814882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.814882 (E_RNA) where: Base-Base interactions energy: -249.086 where: short stacking energy: -116.676 Base-Backbone interact. energy: -0.011 local terms energy: -124.717029 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -15.511 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -363.264661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264661 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.120 local terms energy: -116.498876 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -30.147 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: 354 Temperature: 1.100000 Total energy: -349.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.953352 (E_RNA) where: Base-Base interactions energy: -249.373 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.088 local terms energy: -100.492526 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -358.325089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.325089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.325089 (E_RNA) where: Base-Base interactions energy: -248.564 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.014 local terms energy: -109.746363 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -318.681911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.681911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.681911 (E_RNA) where: Base-Base interactions energy: -201.955 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.024 local terms energy: -116.702314 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -224.065564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.065564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.065564 (E_RNA) where: Base-Base interactions energy: -134.831 where: short stacking energy: -59.221 Base-Backbone interact. energy: 0.268 local terms energy: -89.502987 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -221.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.125782 (E_RNA) where: Base-Base interactions energy: -130.035 where: short stacking energy: -61.461 Base-Backbone interact. energy: 0.830 local terms energy: -91.921546 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -104.571090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.571090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.571090 (E_RNA) where: Base-Base interactions energy: -32.396 where: short stacking energy: -28.461 Base-Backbone interact. energy: -0.558 local terms energy: -71.616966 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -392.550372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.550372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.550372 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.004 local terms energy: -122.663930 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -379.609924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.609924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.609924 (E_RNA) where: Base-Base interactions energy: -259.488 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.595 local terms energy: -119.526585 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.640 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -380.732256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.732256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.732256 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.208 local terms energy: -121.162110 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -359.915301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.915301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.915301 (E_RNA) where: Base-Base interactions energy: -247.084 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.283 local terms energy: -112.548441 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -30.069 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -357.370513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.370513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.370513 (E_RNA) where: Base-Base interactions energy: -248.508 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.038 local terms energy: -108.824458 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -322.464521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.464521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.464521 (E_RNA) where: Base-Base interactions energy: -214.503 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.670 local terms energy: -107.292059 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -339.513806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.513806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.513806 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -95.833 Base-Backbone interact. energy: 0.966 local terms energy: -102.154998 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -223.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.248927 (E_RNA) where: Base-Base interactions energy: -134.779 where: short stacking energy: -66.178 Base-Backbone interact. energy: -0.074 local terms energy: -88.396191 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -230.083233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.083233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.083233 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.304 local terms energy: -82.241307 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -112.024778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.024778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.024778 (E_RNA) where: Base-Base interactions energy: -48.283 where: short stacking energy: -36.068 Base-Backbone interact. energy: -0.390 local terms energy: -63.351277 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -2.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -394.434871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.434871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.434871 (E_RNA) where: Base-Base interactions energy: -266.411 where: short stacking energy: -122.382 Base-Backbone interact. energy: -0.007 local terms energy: -128.016671 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -393.411115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.411115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.411115 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.438 local terms energy: -126.099180 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -388.273173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.273173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.273173 (E_RNA) where: Base-Base interactions energy: -269.211 where: short stacking energy: -116.947 Base-Backbone interact. energy: -0.489 local terms energy: -118.573286 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -362.288828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288828 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.097 local terms energy: -107.403606 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -331.657383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.657383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.657383 (E_RNA) where: Base-Base interactions energy: -216.273 where: short stacking energy: -97.951 Base-Backbone interact. energy: -0.050 local terms energy: -115.335120 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -316.867673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.867673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.867673 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -97.751 Base-Backbone interact. energy: -0.671 local terms energy: -96.158966 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -336.958446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.958446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.958446 (E_RNA) where: Base-Base interactions energy: -234.765 where: short stacking energy: -106.157 Base-Backbone interact. energy: -0.468 local terms energy: -101.726066 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -26.975 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: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -199.907596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.907596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.907596 (E_RNA) where: Base-Base interactions energy: -115.760 where: short stacking energy: -61.787 Base-Backbone interact. energy: -0.186 local terms energy: -83.962013 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -10.095 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: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -193.505781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.505781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.505781 (E_RNA) where: Base-Base interactions energy: -113.071 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.104 local terms energy: -80.330192 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -8.020 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -112.556503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.556503 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -20.030 Base-Backbone interact. energy: -1.171 local terms energy: -72.447328 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.827507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.827507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.827507 (E_RNA) where: Base-Base interactions energy: -270.977 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.002 local terms energy: -123.848399 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -17.057 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -376.019114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.019114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.019114 (E_RNA) where: Base-Base interactions energy: -258.359 where: short stacking energy: -114.668 Base-Backbone interact. energy: -0.355 local terms energy: -117.305614 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -395.988738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.988738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.988738 (E_RNA) where: Base-Base interactions energy: -262.189 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.003 local terms energy: -133.797103 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -38.774 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -381.579928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.579928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.579928 (E_RNA) where: Base-Base interactions energy: -259.965 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.164 local terms energy: -121.450775 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -320.668171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.668171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.668171 (E_RNA) where: Base-Base interactions energy: -208.222 where: short stacking energy: -97.085 Base-Backbone interact. energy: -0.437 local terms energy: -112.008816 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -354.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.627044 (E_RNA) where: Base-Base interactions energy: -239.573 where: short stacking energy: -107.205 Base-Backbone interact. energy: 0.548 local terms energy: -115.602120 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -315.331095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.331095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331095 (E_RNA) where: Base-Base interactions energy: -221.095 where: short stacking energy: -97.161 Base-Backbone interact. energy: 0.850 local terms energy: -95.086354 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -230.911124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.911124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.911124 (E_RNA) where: Base-Base interactions energy: -143.635 where: short stacking energy: -67.430 Base-Backbone interact. energy: -0.168 local terms energy: -87.107877 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -16.781 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -217.174257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174257 (E_RNA) where: Base-Base interactions energy: -121.137 where: short stacking energy: -59.915 Base-Backbone interact. energy: -1.625 local terms energy: -94.412247 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -121.417166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.417166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.417166 (E_RNA) where: Base-Base interactions energy: -49.084 where: short stacking energy: -41.595 Base-Backbone interact. energy: -0.137 local terms energy: -72.196173 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -6.131 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -390.325283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.325283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.325283 (E_RNA) where: Base-Base interactions energy: -262.514 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.814 local terms energy: -126.997789 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -382.458926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458926 (E_RNA) where: Base-Base interactions energy: -258.909 where: short stacking energy: -119.318 Base-Backbone interact. energy: -1.405 local terms energy: -122.144518 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.569 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -381.288828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.288828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.288828 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.559 local terms energy: -118.976748 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -383.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066231 (E_RNA) where: Base-Base interactions energy: -251.315 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.074 local terms energy: -131.677074 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.735 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -355.556125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.556125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.556125 (E_RNA) where: Base-Base interactions energy: -243.172 where: short stacking energy: -107.464 Base-Backbone interact. energy: 0.813 local terms energy: -113.197079 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -348.230164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230164 (E_RNA) where: Base-Base interactions energy: -232.492 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.054 local terms energy: -115.684141 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -272.371805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.371805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.371805 (E_RNA) where: Base-Base interactions energy: -172.363 where: short stacking energy: -82.979 Base-Backbone interact. energy: 0.728 local terms energy: -100.737452 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -292.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.051909 (E_RNA) where: Base-Base interactions energy: -206.446 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.059 local terms energy: -85.547268 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -281.220548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.220548 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -75.817 Base-Backbone interact. energy: -0.102 local terms energy: -87.265392 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -111.333447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.333447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.333447 (E_RNA) where: Base-Base interactions energy: -38.853 where: short stacking energy: -31.829 Base-Backbone interact. energy: 0.946 local terms energy: -73.426347 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: 2.056 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: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -395.294216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.294216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.294216 (E_RNA) where: Base-Base interactions energy: -270.168 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.697 local terms energy: -124.429241 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -374.038442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.038442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.038442 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -109.311 Base-Backbone interact. energy: 0.367 local terms energy: -108.690253 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -368.190683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.190683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.190683 (E_RNA) where: Base-Base interactions energy: -257.763 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.079 local terms energy: -110.348399 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -13.724 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -369.012120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.012120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.012120 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.358 local terms energy: -117.624104 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -359.966777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.966777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.966777 (E_RNA) where: Base-Base interactions energy: -245.813 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.137 local terms energy: -114.016569 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -347.733492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.733492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.733492 (E_RNA) where: Base-Base interactions energy: -234.206 where: short stacking energy: -97.037 Base-Backbone interact. energy: -0.004 local terms energy: -113.523304 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -309.876701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.876701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.876701 (E_RNA) where: Base-Base interactions energy: -201.068 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.085 local terms energy: -108.722747 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -291.034923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.034923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.034923 (E_RNA) where: Base-Base interactions energy: -185.338 where: short stacking energy: -82.399 Base-Backbone interact. energy: -0.445 local terms energy: -105.252639 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -247.732218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.732218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.732218 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.261 local terms energy: -89.305421 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -114.125766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125766 (E_RNA) where: Base-Base interactions energy: -37.409 where: short stacking energy: -33.937 Base-Backbone interact. energy: 0.542 local terms energy: -77.259173 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -397.309372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.309372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.309372 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -123.199 Base-Backbone interact. energy: -1.564 local terms energy: -129.358898 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -384.064391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.064391 (E_RNA) where: Base-Base interactions energy: -265.467 where: short stacking energy: -122.491 Base-Backbone interact. energy: 0.038 local terms energy: -118.636039 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -373.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.600742 (E_RNA) where: Base-Base interactions energy: -257.588 where: short stacking energy: -115.520 Base-Backbone interact. energy: -0.656 local terms energy: -115.356306 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.471 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -362.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980386 (E_RNA) where: Base-Base interactions energy: -248.617 where: short stacking energy: -107.393 Base-Backbone interact. energy: -0.050 local terms energy: -114.313423 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -355.575031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.575031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.575031 (E_RNA) where: Base-Base interactions energy: -237.278 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.274 local terms energy: -118.022594 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -306.583360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.583360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.583360 (E_RNA) where: Base-Base interactions energy: -201.140 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.145 local terms energy: -105.297968 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -306.430980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.430980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.430980 (E_RNA) where: Base-Base interactions energy: -206.221 where: short stacking energy: -85.175 Base-Backbone interact. energy: -0.318 local terms energy: -99.892302 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -22.426 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -289.392175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.392175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.392175 (E_RNA) where: Base-Base interactions energy: -190.358 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.186 local terms energy: -98.847527 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -25.385 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -142.740185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.740185 (E_RNA) where: Base-Base interactions energy: -70.175 where: short stacking energy: -41.050 Base-Backbone interact. energy: -0.171 local terms energy: -72.394554 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -14.416 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: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -188.446426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.446426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.446426 (E_RNA) where: Base-Base interactions energy: -120.292 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.246 local terms energy: -67.909353 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -10.983 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: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -394.975290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.975290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.975290 (E_RNA) where: Base-Base interactions energy: -264.708 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.263 local terms energy: -130.003902 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -388.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.345090 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.443 local terms energy: -124.619227 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -20.749 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: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -392.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749859 (E_RNA) where: Base-Base interactions energy: -273.552 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.577 local terms energy: -118.620155 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -365.879405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.879405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.879405 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.002 local terms energy: -120.764672 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -17.880 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -368.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.812266 (E_RNA) where: Base-Base interactions energy: -243.550 where: short stacking energy: -111.144 Base-Backbone interact. energy: -0.004 local terms energy: -125.258023 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -37.246 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: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -301.189054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.189054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.189054 (E_RNA) where: Base-Base interactions energy: -198.559 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.157 local terms energy: -102.473246 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -295.798345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.798345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.798345 (E_RNA) where: Base-Base interactions energy: -204.411 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.689 local terms energy: -90.698683 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -23.418 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: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -294.868899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.868899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868899 (E_RNA) where: Base-Base interactions energy: -198.228 where: short stacking energy: -92.657 Base-Backbone interact. energy: -0.297 local terms energy: -96.344217 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -24.746 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.201068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.201068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.201068 (E_RNA) where: Base-Base interactions energy: -39.155 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.226 local terms energy: -76.820271 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -5.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -194.454770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.454770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.454770 (E_RNA) where: Base-Base interactions energy: -115.730 where: short stacking energy: -62.465 Base-Backbone interact. energy: -0.982 local terms energy: -77.742503 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -397.689260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.689260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.689260 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -123.505 Base-Backbone interact. energy: -0.149 local terms energy: -130.583231 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -359.489228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.489228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.489228 (E_RNA) where: Base-Base interactions energy: -248.006 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.102 local terms energy: -111.381142 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.888 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -377.113657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.113657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.113657 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -107.435 Base-Backbone interact. energy: -0.102 local terms energy: -124.299829 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -21.166 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -376.763176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.763176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.763176 (E_RNA) where: Base-Base interactions energy: -263.672 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.725 local terms energy: -112.366398 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -363.350832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.350832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.350832 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.009 local terms energy: -117.741359 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -18.432 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -314.636815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.636815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.636815 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -91.122 Base-Backbone interact. energy: -0.053 local terms energy: -103.502655 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.432 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: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -301.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.448985 (E_RNA) where: Base-Base interactions energy: -212.394 where: short stacking energy: -78.342 Base-Backbone interact. energy: 0.493 local terms energy: -89.548406 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -302.038382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.038382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.038382 (E_RNA) where: Base-Base interactions energy: -202.722 where: short stacking energy: -86.491 Base-Backbone interact. energy: -0.117 local terms energy: -99.199137 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -24.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -202.186365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.186365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.186365 (E_RNA) where: Base-Base interactions energy: -121.115 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.216 local terms energy: -80.855686 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -116.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.662125 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -27.312 Base-Backbone interact. energy: -0.718 local terms energy: -63.756262 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: 4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -389.113995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.113995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.113995 (E_RNA) where: Base-Base interactions energy: -262.931 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.730 local terms energy: -125.453211 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.975 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -393.955748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.955748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.955748 (E_RNA) where: Base-Base interactions energy: -266.524 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.000 local terms energy: -127.430877 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -376.644323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.644323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.644323 (E_RNA) where: Base-Base interactions energy: -258.932 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.018 local terms energy: -117.694309 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -14.348 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -364.964628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.964628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.964628 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.065 local terms energy: -117.869194 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -32.333 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -366.685831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.685831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.685831 (E_RNA) where: Base-Base interactions energy: -257.176 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.972 local terms energy: -108.537526 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -17.596 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -313.556299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.556299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.556299 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.463 local terms energy: -104.880438 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -306.026867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.026867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.026867 (E_RNA) where: Base-Base interactions energy: -204.051 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.008 local terms energy: -101.967619 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.074 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -293.024042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.024042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.024042 (E_RNA) where: Base-Base interactions energy: -199.223 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.915 local terms energy: -92.886130 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -200.694517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.694517 (E_RNA) where: Base-Base interactions energy: -118.481 where: short stacking energy: -52.022 Base-Backbone interact. energy: 5.022 local terms energy: -87.234846 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -119.235670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.235670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.235670 (E_RNA) where: Base-Base interactions energy: -55.423 where: short stacking energy: -33.082 Base-Backbone interact. energy: 1.241 local terms energy: -65.053534 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -1.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.527697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.527697 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.097 local terms energy: -121.307511 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -384.286533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.286533 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.818 local terms energy: -118.085848 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.479 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -381.258519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258519 (E_RNA) where: Base-Base interactions energy: -259.349 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.033 local terms energy: -121.876077 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -38.956 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -378.572757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.572757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.572757 (E_RNA) where: Base-Base interactions energy: -252.529 where: short stacking energy: -108.192 Base-Backbone interact. energy: -0.266 local terms energy: -125.777395 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.778 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -361.882754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.882754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.882754 (E_RNA) where: Base-Base interactions energy: -242.469 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.046 local terms energy: -119.367177 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -303.799646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799646 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -93.740 Base-Backbone interact. energy: -0.284 local terms energy: -87.444045 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -5.387 tors. eta vs tors. theta energy: -24.791 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: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -317.749246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.749246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.749246 (E_RNA) where: Base-Base interactions energy: -210.310 where: short stacking energy: -97.502 Base-Backbone interact. energy: -0.026 local terms energy: -107.412664 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.815 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -289.333107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333107 (E_RNA) where: Base-Base interactions energy: -193.844 where: short stacking energy: -77.933 Base-Backbone interact. energy: 0.626 local terms energy: -96.114915 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -212.386090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.386090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386090 (E_RNA) where: Base-Base interactions energy: -132.531 where: short stacking energy: -54.551 Base-Backbone interact. energy: 0.651 local terms energy: -80.505989 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -9.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -108.353052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353052 (E_RNA) where: Base-Base interactions energy: -38.158 where: short stacking energy: -38.158 Base-Backbone interact. energy: 0.880 local terms energy: -71.075357 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -2.824 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -398.724771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.724771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724771 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -125.840 Base-Backbone interact. energy: -0.065 local terms energy: -129.539076 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -39.940 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: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -379.123477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.123477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.123477 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.005 local terms energy: -127.009959 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -371.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365910 (E_RNA) where: Base-Base interactions energy: -248.236 where: short stacking energy: -115.624 Base-Backbone interact. energy: -0.048 local terms energy: -123.081024 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -368.026065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.026065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.026065 (E_RNA) where: Base-Base interactions energy: -245.523 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.224 local terms energy: -122.278836 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -364.534854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.534854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.534854 (E_RNA) where: Base-Base interactions energy: -248.261 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.173 local terms energy: -116.100622 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.633 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: 6, replica: 7 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -304.415764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.415764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.415764 (E_RNA) where: Base-Base interactions energy: -201.502 where: short stacking energy: -82.031 Base-Backbone interact. energy: -0.711 local terms energy: -102.203095 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.043 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -316.308559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.308559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.308559 (E_RNA) where: Base-Base interactions energy: -212.784 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.177 local terms energy: -103.346846 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -287.316113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.316113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.316113 (E_RNA) where: Base-Base interactions energy: -186.572 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.544 local terms energy: -100.200501 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -203.727472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.727472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.727472 (E_RNA) where: Base-Base interactions energy: -128.040 where: short stacking energy: -40.221 Base-Backbone interact. energy: -2.173 local terms energy: -73.514209 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -9.413 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -109.693426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.693426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.693426 (E_RNA) where: Base-Base interactions energy: -52.586 where: short stacking energy: -38.003 Base-Backbone interact. energy: 0.769 local terms energy: -57.875847 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -11.163 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -392.311853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.311853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311853 (E_RNA) where: Base-Base interactions energy: -265.000 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.683 local terms energy: -126.628532 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -387.519881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519881 (E_RNA) where: Base-Base interactions energy: -264.897 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.217 local terms energy: -122.406496 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.163 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: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -376.347325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.347325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.347325 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.264 local terms energy: -124.069902 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.095 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: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -370.187631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.187631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.187631 (E_RNA) where: Base-Base interactions energy: -255.013 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.115 local terms energy: -115.059718 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -334.256484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.256484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.256484 (E_RNA) where: Base-Base interactions energy: -228.020 where: short stacking energy: -105.281 Base-Backbone interact. energy: 0.871 local terms energy: -107.108359 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -358.442330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.442330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.442330 (E_RNA) where: Base-Base interactions energy: -238.666 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.439 local terms energy: -119.337637 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -318.584392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.584392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.584392 (E_RNA) where: Base-Base interactions energy: -216.595 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.760 local terms energy: -101.228615 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -284.210535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.210535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.210535 (E_RNA) where: Base-Base interactions energy: -198.284 where: short stacking energy: -73.551 Base-Backbone interact. energy: -1.020 local terms energy: -84.906531 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -14.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -187.663772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.663772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.663772 (E_RNA) where: Base-Base interactions energy: -118.482 where: short stacking energy: -55.171 Base-Backbone interact. energy: -0.537 local terms energy: -68.645118 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.317 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -106.479102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.479102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.479102 (E_RNA) where: Base-Base interactions energy: -40.827 where: short stacking energy: -38.702 Base-Backbone interact. energy: 0.125 local terms energy: -65.777738 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -391.229172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229172 (E_RNA) where: Base-Base interactions energy: -262.755 where: short stacking energy: -118.820 Base-Backbone interact. energy: -0.006 local terms energy: -128.468755 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -385.844431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.844431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.844431 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.042 local terms energy: -119.066582 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -382.589137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.589137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589137 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.074 local terms energy: -120.601626 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -366.742185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.742185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.742185 (E_RNA) where: Base-Base interactions energy: -243.445 where: short stacking energy: -107.770 Base-Backbone interact. energy: -0.016 local terms energy: -123.280740 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.227 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -352.404946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.404946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.404946 (E_RNA) where: Base-Base interactions energy: -244.131 where: short stacking energy: -100.950 Base-Backbone interact. energy: -0.196 local terms energy: -108.077037 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -359.340590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.340590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.340590 (E_RNA) where: Base-Base interactions energy: -249.238 where: short stacking energy: -118.142 Base-Backbone interact. energy: -0.009 local terms energy: -110.093678 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -310.581537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.581537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.581537 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.211 local terms energy: -109.965132 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -260.595514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.595514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.595514 (E_RNA) where: Base-Base interactions energy: -172.725 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.754 local terms energy: -87.116459 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -16.081 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -116.595647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.595647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.595647 (E_RNA) where: Base-Base interactions energy: -45.422 where: short stacking energy: -35.591 Base-Backbone interact. energy: -1.328 local terms energy: -69.845897 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -104.509549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.509549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.509549 (E_RNA) where: Base-Base interactions energy: -49.441 where: short stacking energy: -14.688 Base-Backbone interact. energy: -1.483 local terms energy: -53.585230 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: 8.560 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: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -390.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.243505 (E_RNA) where: Base-Base interactions energy: -261.982 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.042 local terms energy: -128.219552 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.611 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -384.798546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.798546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.798546 (E_RNA) where: Base-Base interactions energy: -264.266 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.231 local terms energy: -120.302131 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -384.584687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584687 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -106.323 Base-Backbone interact. energy: -0.001 local terms energy: -128.772165 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -360.005554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005554 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -101.030 Base-Backbone interact. energy: -0.008 local terms energy: -109.817042 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -353.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.816229 (E_RNA) where: Base-Base interactions energy: -243.163 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.032 local terms energy: -110.620824 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -343.722359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.722359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.722359 (E_RNA) where: Base-Base interactions energy: -238.402 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.019 local terms energy: -105.301127 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -313.195721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.195721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.195721 (E_RNA) where: Base-Base interactions energy: -204.009 where: short stacking energy: -94.511 Base-Backbone interact. energy: -0.016 local terms energy: -109.170000 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -233.871079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.871079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.871079 (E_RNA) where: Base-Base interactions energy: -144.505 where: short stacking energy: -70.134 Base-Backbone interact. energy: -0.221 local terms energy: -89.144538 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -130.249930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.249930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.249930 (E_RNA) where: Base-Base interactions energy: -53.030 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.605 local terms energy: -76.614796 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -111.036107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.036107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.036107 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -32.194 Base-Backbone interact. energy: 0.164 local terms energy: -68.776808 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -393.707214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.707214 (E_RNA) where: Base-Base interactions energy: -266.764 where: short stacking energy: -119.499 Base-Backbone interact. energy: -0.171 local terms energy: -126.771974 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.961 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: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -382.383668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.383668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.383668 (E_RNA) where: Base-Base interactions energy: -259.593 where: short stacking energy: -123.095 Base-Backbone interact. energy: -0.041 local terms energy: -122.749658 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -363.797759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.797759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.797759 (E_RNA) where: Base-Base interactions energy: -256.911 where: short stacking energy: -115.925 Base-Backbone interact. energy: 0.693 local terms energy: -107.579530 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -362.050603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.050603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.050603 (E_RNA) where: Base-Base interactions energy: -245.243 where: short stacking energy: -112.501 Base-Backbone interact. energy: -0.599 local terms energy: -116.208162 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.976 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: 369 Temperature: 1.100000 Total energy: -342.480525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.480525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.480525 (E_RNA) where: Base-Base interactions energy: -226.380 where: short stacking energy: -101.460 Base-Backbone interact. energy: -0.735 local terms energy: -115.364802 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -309.415976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.415976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.415976 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.353 local terms energy: -103.140758 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -22.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -352.648308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.648308 (E_RNA) where: Base-Base interactions energy: -245.965 where: short stacking energy: -106.820 Base-Backbone interact. energy: -0.104 local terms energy: -106.579050 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -19.019 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -263.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.896044 (E_RNA) where: Base-Base interactions energy: -178.029 where: short stacking energy: -72.274 Base-Backbone interact. energy: -0.560 local terms energy: -85.306999 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -121.399626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.399626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.399626 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.894 local terms energy: -69.545554 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.444 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -106.394755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.394755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.394755 (E_RNA) where: Base-Base interactions energy: -33.096 where: short stacking energy: -33.096 Base-Backbone interact. energy: -0.495 local terms energy: -72.804574 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -391.345192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345192 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.323 local terms energy: -131.046866 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -390.646213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.646213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.646213 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -125.632 Base-Backbone interact. energy: -0.210 local terms energy: -121.872918 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -379.715538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.715538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.715538 (E_RNA) where: Base-Base interactions energy: -251.600 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.001 local terms energy: -128.114599 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -37.666 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -384.440846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.440846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.440846 (E_RNA) where: Base-Base interactions energy: -258.361 where: short stacking energy: -119.918 Base-Backbone interact. energy: -0.259 local terms energy: -125.821475 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -354.834963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.834963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.834963 (E_RNA) where: Base-Base interactions energy: -240.172 where: short stacking energy: -104.549 Base-Backbone interact. energy: -0.045 local terms energy: -114.617504 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -322.292177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.292177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.292177 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.695 local terms energy: -106.859751 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -350.813890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.813890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.813890 (E_RNA) where: Base-Base interactions energy: -229.792 where: short stacking energy: -98.313 Base-Backbone interact. energy: -0.736 local terms energy: -120.286181 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -277.324976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.324976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.324976 (E_RNA) where: Base-Base interactions energy: -184.346 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.131 local terms energy: -92.847364 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -28.863 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: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -131.055022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.055022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.055022 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -44.162 Base-Backbone interact. energy: -0.223 local terms energy: -82.338469 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -102.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984092 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -16.842 Base-Backbone interact. energy: 0.320 local terms energy: -69.413967 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -380.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.605589 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -108.974 Base-Backbone interact. energy: -0.002 local terms energy: -130.093851 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -388.413881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.413881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.413881 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.003 local terms energy: -126.070198 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -37.730 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: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -366.598999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.598999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.598999 (E_RNA) where: Base-Base interactions energy: -249.786 where: short stacking energy: -106.288 Base-Backbone interact. energy: 0.209 local terms energy: -117.021940 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -33.191 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: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -366.752803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.752803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.752803 (E_RNA) where: Base-Base interactions energy: -247.594 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.160 local terms energy: -118.998386 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -356.697431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.697431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.697431 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -100.856 Base-Backbone interact. energy: -0.890 local terms energy: -117.905748 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -31.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -355.726604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.726604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.726604 (E_RNA) where: Base-Base interactions energy: -235.817 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.558 local terms energy: -119.350968 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -345.159695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.159695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.159695 (E_RNA) where: Base-Base interactions energy: -241.433 where: short stacking energy: -107.011 Base-Backbone interact. energy: -0.159 local terms energy: -103.567811 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -255.037319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.037319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.037319 (E_RNA) where: Base-Base interactions energy: -158.383 where: short stacking energy: -67.872 Base-Backbone interact. energy: -1.083 local terms energy: -95.571392 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -119.264234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.264234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.264234 (E_RNA) where: Base-Base interactions energy: -45.386 where: short stacking energy: -34.242 Base-Backbone interact. energy: -0.770 local terms energy: -73.108032 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.955 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -106.221722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221722 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -36.768 Base-Backbone interact. energy: 3.379 local terms energy: -69.038948 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -12.611 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -399.685297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.685297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.685297 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -117.898 Base-Backbone interact. energy: -0.060 local terms energy: -130.186455 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -389.836295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.836295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.836295 (E_RNA) where: Base-Base interactions energy: -266.655 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.156 local terms energy: -123.024696 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.029 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -379.540837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.540837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.540837 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.046 local terms energy: -118.518954 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -376.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993569 (E_RNA) where: Base-Base interactions energy: -252.766 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.964 local terms energy: -123.263518 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -377.587266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.587266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.587266 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.002 local terms energy: -119.594104 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -354.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269920 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -110.059 Base-Backbone interact. energy: -0.007 local terms energy: -109.274240 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -349.336007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336007 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.851 local terms energy: -112.555111 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -230.150564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.150564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.150564 (E_RNA) where: Base-Base interactions energy: -147.398 where: short stacking energy: -62.707 Base-Backbone interact. energy: -0.662 local terms energy: -82.090808 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -113.533635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.533635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.533635 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -42.811 Base-Backbone interact. energy: 0.899 local terms energy: -71.621484 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -4.935 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: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -104.158917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.158917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.158917 (E_RNA) where: Base-Base interactions energy: -49.005 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.261 local terms energy: -54.892022 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -393.194239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194239 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -119.650 Base-Backbone interact. energy: -1.054 local terms energy: -129.098034 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -386.693589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.693589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.693589 (E_RNA) where: Base-Base interactions energy: -258.407 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.599 local terms energy: -127.687583 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -376.934373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.934373 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.042 local terms energy: -127.343094 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.043 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: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -361.714452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.714452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.714452 (E_RNA) where: Base-Base interactions energy: -253.086 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.012 local terms energy: -108.616457 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -12.259 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -361.675528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.675528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.675528 (E_RNA) where: Base-Base interactions energy: -243.104 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.091 local terms energy: -118.480535 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -19.792 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -357.290034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.290034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.290034 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.088 local terms energy: -111.817160 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.302 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: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -351.254477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.254477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.254477 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.517 local terms energy: -114.467133 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -34.675 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: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -251.881433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881433 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.087 local terms energy: -81.843139 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -110.387865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.387865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387865 (E_RNA) where: Base-Base interactions energy: -58.844 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.531 local terms energy: -51.013288 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: 5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -110.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.720269 (E_RNA) where: Base-Base interactions energy: -41.953 where: short stacking energy: -41.918 Base-Backbone interact. energy: 0.026 local terms energy: -68.792432 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -380.988242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.988242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.988242 (E_RNA) where: Base-Base interactions energy: -259.448 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.027 local terms energy: -121.513889 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -383.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266827 (E_RNA) where: Base-Base interactions energy: -264.739 where: short stacking energy: -122.997 Base-Backbone interact. energy: -0.007 local terms energy: -118.520099 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -36.503 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -373.168740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.168740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168740 (E_RNA) where: Base-Base interactions energy: -254.679 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.032 local terms energy: -118.458553 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -367.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606088 (E_RNA) where: Base-Base interactions energy: -250.587 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.002 local terms energy: -117.017208 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.780 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -368.776422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.776422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.776422 (E_RNA) where: Base-Base interactions energy: -250.716 where: short stacking energy: -107.103 Base-Backbone interact. energy: 2.468 local terms energy: -120.527520 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -309.748004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.748004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.748004 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.512 local terms energy: -98.867613 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -334.287441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.287441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.287441 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.102 local terms energy: -105.722187 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -270.279373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.279373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.279373 (E_RNA) where: Base-Base interactions energy: -171.945 where: short stacking energy: -61.419 Base-Backbone interact. energy: -1.450 local terms energy: -96.885002 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -101.228432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.228432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.228432 (E_RNA) where: Base-Base interactions energy: -41.919 where: short stacking energy: -37.500 Base-Backbone interact. energy: -0.324 local terms energy: -58.986013 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.095727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.095727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095727 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.182 local terms energy: -69.050609 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.574980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.574980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.574980 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.297 local terms energy: -133.313915 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -387.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.363601 (E_RNA) where: Base-Base interactions energy: -261.697 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.082 local terms energy: -125.585295 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -370.941251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.941251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.941251 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.017 local terms energy: -112.969852 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -365.932558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.932558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.932558 (E_RNA) where: Base-Base interactions energy: -242.013 where: short stacking energy: -108.514 Base-Backbone interact. energy: -0.311 local terms energy: -123.608765 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -366.916117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.916117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.916117 (E_RNA) where: Base-Base interactions energy: -259.252 where: short stacking energy: -115.143 Base-Backbone interact. energy: -0.150 local terms energy: -107.514511 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -330.973331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.973331 (E_RNA) where: Base-Base interactions energy: -226.183 where: short stacking energy: -100.909 Base-Backbone interact. energy: -0.191 local terms energy: -104.598499 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -28.671 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -333.835078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.835078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.835078 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -105.049 Base-Backbone interact. energy: 1.579 local terms energy: -95.522158 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -262.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.118914 (E_RNA) where: Base-Base interactions energy: -163.908 where: short stacking energy: -70.902 Base-Backbone interact. energy: -1.205 local terms energy: -97.005685 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -19.273 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: 375 Temperature: 1.300000 Total energy: -103.505831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.505831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505831 (E_RNA) where: Base-Base interactions energy: -39.323 where: short stacking energy: -27.892 Base-Backbone interact. energy: -0.361 local terms energy: -63.821477 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: 3.167 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -102.929562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.929562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929562 (E_RNA) where: Base-Base interactions energy: -38.477 where: short stacking energy: -32.257 Base-Backbone interact. energy: -0.068 local terms energy: -64.384599 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: 4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.644306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.644306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.644306 (E_RNA) where: Base-Base interactions energy: -268.528 where: short stacking energy: -126.652 Base-Backbone interact. energy: -0.119 local terms energy: -124.997162 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -380.500029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.500029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.500029 (E_RNA) where: Base-Base interactions energy: -268.486 where: short stacking energy: -113.352 Base-Backbone interact. energy: -0.074 local terms energy: -111.940085 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -392.503948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.503948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503948 (E_RNA) where: Base-Base interactions energy: -262.820 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.295 local terms energy: -129.389559 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -368.603070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.603070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.603070 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.845 local terms energy: -120.661186 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -350.539671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.539671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.539671 (E_RNA) where: Base-Base interactions energy: -245.107 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.078 local terms energy: -105.355235 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -13.826 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: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -361.758422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.758422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.758422 (E_RNA) where: Base-Base interactions energy: -244.583 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.088 local terms energy: -117.087281 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -341.428675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.428675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.428675 (E_RNA) where: Base-Base interactions energy: -222.054 where: short stacking energy: -101.368 Base-Backbone interact. energy: -0.186 local terms energy: -119.188665 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -230.526351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.526351 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -55.052 Base-Backbone interact. energy: 0.112 local terms energy: -94.140470 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -10.481 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: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -124.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627525 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -32.523 Base-Backbone interact. energy: -1.067 local terms energy: -70.077972 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -117.096561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.096561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.096561 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -33.442 Base-Backbone interact. energy: -1.776 local terms energy: -75.125316 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -398.701838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.701838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.701838 (E_RNA) where: Base-Base interactions energy: -269.633 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.004 local terms energy: -129.064606 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -385.501640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501640 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.547 local terms energy: -124.528576 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -353.427287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.427287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.427287 (E_RNA) where: Base-Base interactions energy: -237.595 where: short stacking energy: -104.099 Base-Backbone interact. energy: -0.407 local terms energy: -115.425390 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -347.047096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.047096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.047096 (E_RNA) where: Base-Base interactions energy: -231.857 where: short stacking energy: -103.795 Base-Backbone interact. energy: -0.724 local terms energy: -114.466009 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -20.491 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: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -347.209025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.209025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.209025 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -101.274 Base-Backbone interact. energy: -0.385 local terms energy: -105.344053 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -12.773 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -353.753295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.753295 (E_RNA) where: Base-Base interactions energy: -242.940 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.078 local terms energy: -110.735298 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -18.288 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: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -345.289043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.289043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.289043 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -107.510 Base-Backbone interact. energy: -0.009 local terms energy: -110.352573 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -230.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.807974 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -60.663 Base-Backbone interact. energy: 1.080 local terms energy: -95.359086 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -15.710 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -121.992510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.992510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.992510 (E_RNA) where: Base-Base interactions energy: -44.574 where: short stacking energy: -39.856 Base-Backbone interact. energy: 2.238 local terms energy: -79.656162 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -105.303377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.303377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.303377 (E_RNA) where: Base-Base interactions energy: -29.827 where: short stacking energy: -27.224 Base-Backbone interact. energy: -0.966 local terms energy: -74.510990 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -392.577145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577145 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.070 local terms energy: -119.761680 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -385.496272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.496272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.496272 (E_RNA) where: Base-Base interactions energy: -262.842 where: short stacking energy: -117.366 Base-Backbone interact. energy: -1.084 local terms energy: -121.570480 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -34.518 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -389.584141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584141 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -117.031 Base-Backbone interact. energy: -0.726 local terms energy: -126.913834 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -342.661679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.661679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.661679 (E_RNA) where: Base-Base interactions energy: -224.820 where: short stacking energy: -96.830 Base-Backbone interact. energy: -0.045 local terms energy: -117.797224 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -355.197857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.197857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.197857 (E_RNA) where: Base-Base interactions energy: -240.344 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.235 local terms energy: -114.618460 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -353.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.888436 (E_RNA) where: Base-Base interactions energy: -244.917 where: short stacking energy: -110.503 Base-Backbone interact. energy: -0.012 local terms energy: -108.959343 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -32.021 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -342.611992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.611992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.611992 (E_RNA) where: Base-Base interactions energy: -240.273 where: short stacking energy: -111.458 Base-Backbone interact. energy: 0.521 local terms energy: -102.859969 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -203.229045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.229045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.229045 (E_RNA) where: Base-Base interactions energy: -124.715 where: short stacking energy: -54.854 Base-Backbone interact. energy: -0.669 local terms energy: -77.845416 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -116.934160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.934160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934160 (E_RNA) where: Base-Base interactions energy: -46.085 where: short stacking energy: -36.265 Base-Backbone interact. energy: -0.428 local terms energy: -70.421654 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: 0.522 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -106.357396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.357396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.357396 (E_RNA) where: Base-Base interactions energy: -37.796 where: short stacking energy: -35.670 Base-Backbone interact. energy: -0.123 local terms energy: -68.438530 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -386.131826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131826 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.303 local terms energy: -119.967824 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -381.556401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.556401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.556401 (E_RNA) where: Base-Base interactions energy: -256.866 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.022 local terms energy: -124.668434 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -379.607160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.607160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.607160 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.001 local terms energy: -124.625137 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -39.641 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -359.863115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.863115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.863115 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.051 local terms energy: -114.075911 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -352.860745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860745 (E_RNA) where: Base-Base interactions energy: -231.925 where: short stacking energy: -107.541 Base-Backbone interact. energy: -0.042 local terms energy: -120.893231 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -369.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485909 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -109.480 Base-Backbone interact. energy: -0.583 local terms energy: -118.893515 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -355.192466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192466 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.104 local terms energy: -110.327922 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.580 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -213.459954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.459954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.459954 (E_RNA) where: Base-Base interactions energy: -126.673 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.542 local terms energy: -86.245332 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -127.772598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.772598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.772598 (E_RNA) where: Base-Base interactions energy: -47.623 where: short stacking energy: -47.043 Base-Backbone interact. energy: -0.294 local terms energy: -79.855771 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -113.673627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.673627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.673627 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.119 local terms energy: -69.481074 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: 0.100 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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -388.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850122 (E_RNA) where: Base-Base interactions energy: -262.279 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.306 local terms energy: -126.265246 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.429 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -381.468858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.468858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468858 (E_RNA) where: Base-Base interactions energy: -256.220 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.016 local terms energy: -125.232572 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -387.150750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.150750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.150750 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -123.881 Base-Backbone interact. energy: -0.449 local terms energy: -121.372937 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -365.586726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.586726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.586726 (E_RNA) where: Base-Base interactions energy: -253.230 where: short stacking energy: -101.076 Base-Backbone interact. energy: 0.632 local terms energy: -112.988856 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -360.715353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715353 (E_RNA) where: Base-Base interactions energy: -247.189 where: short stacking energy: -110.083 Base-Backbone interact. energy: 1.473 local terms energy: -114.999192 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -32.368 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -350.608196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.608196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.608196 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -109.251 Base-Backbone interact. energy: -0.219 local terms energy: -109.259675 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -17.671 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -224.874705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.874705 (E_RNA) where: Base-Base interactions energy: -132.069 where: short stacking energy: -70.290 Base-Backbone interact. energy: 0.770 local terms energy: -93.575425 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -363.266098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266098 (E_RNA) where: Base-Base interactions energy: -250.604 where: short stacking energy: -109.548 Base-Backbone interact. energy: -0.016 local terms energy: -112.645973 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -108.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.179397 (E_RNA) where: Base-Base interactions energy: -42.064 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.329 local terms energy: -65.786994 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -105.164885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.164885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.164885 (E_RNA) where: Base-Base interactions energy: -35.092 where: short stacking energy: -27.574 Base-Backbone interact. energy: -0.649 local terms energy: -69.424305 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -0.157 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -394.695197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.695197 (E_RNA) where: Base-Base interactions energy: -272.903 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.097 local terms energy: -121.695760 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -386.715425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715425 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -116.047 Base-Backbone interact. energy: -0.110 local terms energy: -120.834307 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -370.115880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.115880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.115880 (E_RNA) where: Base-Base interactions energy: -255.723 where: short stacking energy: -105.965 Base-Backbone interact. energy: -0.350 local terms energy: -114.043654 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -370.249641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.249641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.249641 (E_RNA) where: Base-Base interactions energy: -259.974 where: short stacking energy: -113.005 Base-Backbone interact. energy: -0.650 local terms energy: -109.624922 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -348.086922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.086922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.086922 (E_RNA) where: Base-Base interactions energy: -251.222 where: short stacking energy: -104.167 Base-Backbone interact. energy: -0.371 local terms energy: -96.493599 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -323.700521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.700521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.700521 (E_RNA) where: Base-Base interactions energy: -227.739 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.528 local terms energy: -95.433289 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -30.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -252.264883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.264883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.264883 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -76.189 Base-Backbone interact. energy: -1.055 local terms energy: -94.886585 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -17.944 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -328.618930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.618930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.618930 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.194 local terms energy: -105.231439 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -127.061604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.061604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.061604 (E_RNA) where: Base-Base interactions energy: -55.506 where: short stacking energy: -38.884 Base-Backbone interact. energy: -0.191 local terms energy: -71.364751 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -99.114291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.114291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.114291 (E_RNA) where: Base-Base interactions energy: -24.784 where: short stacking energy: -22.642 Base-Backbone interact. energy: 0.088 local terms energy: -74.418590 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -393.030574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.030574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.030574 (E_RNA) where: Base-Base interactions energy: -262.706 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.039 local terms energy: -130.285203 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -386.689353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.689353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.689353 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.579 local terms energy: -124.560243 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -363.923655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.923655 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -108.277 Base-Backbone interact. energy: -0.486 local terms energy: -119.787849 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -34.171 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -363.023556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.023556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.023556 (E_RNA) where: Base-Base interactions energy: -250.123 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.008 local terms energy: -112.893079 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -339.420776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.420776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.420776 (E_RNA) where: Base-Base interactions energy: -234.323 where: short stacking energy: -106.225 Base-Backbone interact. energy: 0.764 local terms energy: -105.862042 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -25.364 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -333.569785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.569785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.569785 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -97.263 Base-Backbone interact. energy: -0.358 local terms energy: -101.572951 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -27.423 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: 382 Temperature: 1.200000 Total energy: -301.569909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.569909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.569909 (E_RNA) where: Base-Base interactions energy: -203.015 where: short stacking energy: -95.115 Base-Backbone interact. energy: -0.023 local terms energy: -98.531578 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -24.928 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -214.440895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.440895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.440895 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -66.293 Base-Backbone interact. energy: 0.519 local terms energy: -88.829712 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -15.493 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: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -102.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.917180 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.371 local terms energy: -70.200296 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: 8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -100.440780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.440780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440780 (E_RNA) where: Base-Base interactions energy: -36.090 where: short stacking energy: -31.725 Base-Backbone interact. energy: 2.044 local terms energy: -66.395357 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -389.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.524899 (E_RNA) where: Base-Base interactions energy: -267.559 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.059 local terms energy: -121.907601 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -17.282 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: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -376.620257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.620257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.620257 (E_RNA) where: Base-Base interactions energy: -250.535 where: short stacking energy: -103.520 Base-Backbone interact. energy: -0.048 local terms energy: -126.036441 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -377.257468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.257468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.257468 (E_RNA) where: Base-Base interactions energy: -252.225 where: short stacking energy: -117.038 Base-Backbone interact. energy: 0.258 local terms energy: -125.290352 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -343.081716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.081716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.081716 (E_RNA) where: Base-Base interactions energy: -227.292 where: short stacking energy: -92.964 Base-Backbone interact. energy: -1.131 local terms energy: -114.659047 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -355.596490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.596490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.596490 (E_RNA) where: Base-Base interactions energy: -244.088 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.279 local terms energy: -111.229191 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -309.516388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.516388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.516388 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -92.372 Base-Backbone interact. energy: -0.368 local terms energy: -99.987498 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -352.586077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.586077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.586077 (E_RNA) where: Base-Base interactions energy: -242.352 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.007 local terms energy: -110.227272 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -29.857 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -131.748609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.748609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.748609 (E_RNA) where: Base-Base interactions energy: -55.403 where: short stacking energy: -45.297 Base-Backbone interact. energy: -0.241 local terms energy: -76.104727 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -220.997584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997584 (E_RNA) where: Base-Base interactions energy: -141.721 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.215 local terms energy: -79.061710 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -104.721594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.721594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.721594 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -35.015 Base-Backbone interact. energy: -0.308 local terms energy: -63.137406 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.543 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: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -397.658963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.658963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.658963 (E_RNA) where: Base-Base interactions energy: -277.157 where: short stacking energy: -118.862 Base-Backbone interact. energy: 0.171 local terms energy: -120.672735 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -385.233832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233832 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -114.912 Base-Backbone interact. energy: -0.001 local terms energy: -127.527943 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -20.638 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -370.461264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.461264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.461264 (E_RNA) where: Base-Base interactions energy: -257.250 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.208 local terms energy: -113.003070 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -355.451896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.451896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451896 (E_RNA) where: Base-Base interactions energy: -240.989 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.015 local terms energy: -114.448124 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -353.829119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.829119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.829119 (E_RNA) where: Base-Base interactions energy: -245.153 where: short stacking energy: -110.872 Base-Backbone interact. energy: 0.334 local terms energy: -109.010430 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -13.418 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -309.259662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.259662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259662 (E_RNA) where: Base-Base interactions energy: -213.067 where: short stacking energy: -92.893 Base-Backbone interact. energy: -0.465 local terms energy: -95.727090 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -345.162024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.162024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.162024 (E_RNA) where: Base-Base interactions energy: -233.613 where: short stacking energy: -105.157 Base-Backbone interact. energy: -0.076 local terms energy: -111.472976 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -135.528032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.528032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.528032 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.704 local terms energy: -78.084038 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -122.581526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.581526 (E_RNA) where: Base-Base interactions energy: -51.843 where: short stacking energy: -35.051 Base-Backbone interact. energy: -0.313 local terms energy: -70.425005 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -156.432019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.432019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.432019 (E_RNA) where: Base-Base interactions energy: -88.573 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.488 local terms energy: -67.371095 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: 2.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -394.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.113074 (E_RNA) where: Base-Base interactions energy: -270.477 where: short stacking energy: -118.779 Base-Backbone interact. energy: 0.435 local terms energy: -124.071227 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -382.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.137061 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.002 local terms energy: -121.860998 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.665 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -376.016916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.016916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.016916 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.962 local terms energy: -120.841774 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -366.603305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.603305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.603305 (E_RNA) where: Base-Base interactions energy: -241.602 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.436 local terms energy: -124.565486 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -357.157913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.157913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.157913 (E_RNA) where: Base-Base interactions energy: -246.257 where: short stacking energy: -110.187 Base-Backbone interact. energy: -0.088 local terms energy: -110.812536 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -15.605 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -340.108328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.108328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.108328 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -96.413 Base-Backbone interact. energy: -0.110 local terms energy: -102.307729 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -298.233529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.233529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.233529 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -85.698 Base-Backbone interact. energy: -1.324 local terms energy: -102.393170 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -122.183426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.183426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.183426 (E_RNA) where: Base-Base interactions energy: -50.147 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.460 local terms energy: -71.576113 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -117.345748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.345748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.345748 (E_RNA) where: Base-Base interactions energy: -39.794 where: short stacking energy: -39.368 Base-Backbone interact. energy: 1.636 local terms energy: -79.188040 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -111.440877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.440877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.440877 (E_RNA) where: Base-Base interactions energy: -41.474 where: short stacking energy: -28.038 Base-Backbone interact. energy: -0.947 local terms energy: -69.019347 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -391.678755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678755 (E_RNA) where: Base-Base interactions energy: -271.873 where: short stacking energy: -120.937 Base-Backbone interact. energy: -0.192 local terms energy: -119.613708 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -385.643333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.643333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.643333 (E_RNA) where: Base-Base interactions energy: -259.000 where: short stacking energy: -117.781 Base-Backbone interact. energy: -1.754 local terms energy: -124.888906 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -373.874910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.874910 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -121.206 Base-Backbone interact. energy: -0.229 local terms energy: -122.454750 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -367.252516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.252516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252516 (E_RNA) where: Base-Base interactions energy: -248.011 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.147 local terms energy: -119.095226 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -354.607488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.607488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.607488 (E_RNA) where: Base-Base interactions energy: -242.114 where: short stacking energy: -105.231 Base-Backbone interact. energy: -0.140 local terms energy: -112.353662 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -357.848482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.848482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.848482 (E_RNA) where: Base-Base interactions energy: -244.653 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.197 local terms energy: -112.998806 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -305.591831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.591831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.591831 (E_RNA) where: Base-Base interactions energy: -202.044 where: short stacking energy: -89.298 Base-Backbone interact. energy: -1.693 local terms energy: -101.854659 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.751 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -114.384486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.384486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.384486 (E_RNA) where: Base-Base interactions energy: -56.050 where: short stacking energy: -49.307 Base-Backbone interact. energy: 1.207 local terms energy: -59.541226 where: bonds (distance) C4'-P energy: -6.683 bonds (distance) P-C4' energy: -11.203 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -3.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -112.338294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.338294 (E_RNA) where: Base-Base interactions energy: -50.029 where: short stacking energy: -31.243 Base-Backbone interact. energy: 1.643 local terms energy: -63.952265 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: 5.848 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -104.338341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.338341 (E_RNA) where: Base-Base interactions energy: -27.716 where: short stacking energy: -23.860 Base-Backbone interact. energy: -0.709 local terms energy: -75.914037 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -3.346 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: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -390.721790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.721790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721790 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -116.107 Base-Backbone interact. energy: -0.512 local terms energy: -124.865456 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -38.037 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -387.291240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.291240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.291240 (E_RNA) where: Base-Base interactions energy: -259.360 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.034 local terms energy: -127.897241 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -371.306047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.306047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.306047 (E_RNA) where: Base-Base interactions energy: -253.669 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.017 local terms energy: -117.620469 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -366.060428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.060428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.060428 (E_RNA) where: Base-Base interactions energy: -249.452 where: short stacking energy: -108.440 Base-Backbone interact. energy: -1.682 local terms energy: -114.926124 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -358.048210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048210 (E_RNA) where: Base-Base interactions energy: -238.333 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.086 local terms energy: -119.628359 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -340.293380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.293380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293380 (E_RNA) where: Base-Base interactions energy: -237.234 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.089 local terms energy: -102.969874 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.780 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -310.813380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813380 (E_RNA) where: Base-Base interactions energy: -212.737 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.534 local terms energy: -97.542535 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -130.174814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.174814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.174814 (E_RNA) where: Base-Base interactions energy: -52.712 where: short stacking energy: -52.712 Base-Backbone interact. energy: -0.027 local terms energy: -77.435816 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -116.701316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.701316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.701316 (E_RNA) where: Base-Base interactions energy: -44.451 where: short stacking energy: -43.525 Base-Backbone interact. energy: -0.250 local terms energy: -72.000131 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -108.505993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.505993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.505993 (E_RNA) where: Base-Base interactions energy: -35.688 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.373 local terms energy: -72.445746 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.200478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.200478 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.805 local terms energy: -132.487032 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.718 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: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -387.279747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.279747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.279747 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -111.584 Base-Backbone interact. energy: -0.642 local terms energy: -124.883790 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -375.652845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.652845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.652845 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.031 local terms energy: -119.679926 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -374.836056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.836056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.836056 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.069 local terms energy: -125.516763 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.266 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -357.816581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.816581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.816581 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -113.654 Base-Backbone interact. energy: -1.058 local terms energy: -115.115259 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -348.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.204605 (E_RNA) where: Base-Base interactions energy: -235.449 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.914 local terms energy: -111.841228 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -297.262097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.262097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.262097 (E_RNA) where: Base-Base interactions energy: -196.361 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.682 local terms energy: -100.218935 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -22.949 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -127.731532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.731532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.731532 (E_RNA) where: Base-Base interactions energy: -46.799 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.328 local terms energy: -80.604183 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -124.755431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.755431 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -49.916 Base-Backbone interact. energy: 0.147 local terms energy: -74.806015 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -105.549630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.549630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.549630 (E_RNA) where: Base-Base interactions energy: -25.822 where: short stacking energy: -18.561 Base-Backbone interact. energy: -1.284 local terms energy: -78.443710 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.147191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.147191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147191 (E_RNA) where: Base-Base interactions energy: -273.423 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.011 local terms energy: -122.713306 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.277 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -381.267468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.267468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.267468 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -118.926 Base-Backbone interact. energy: -1.950 local terms energy: -116.444087 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -18.035 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -375.930465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.930465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.930465 (E_RNA) where: Base-Base interactions energy: -259.736 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.142 local terms energy: -116.052018 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -375.855255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.855255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.855255 (E_RNA) where: Base-Base interactions energy: -262.506 where: short stacking energy: -118.994 Base-Backbone interact. energy: -1.525 local terms energy: -111.823840 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -338.014779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.014779 (E_RNA) where: Base-Base interactions energy: -222.989 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.012 local terms energy: -115.014237 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -364.057554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057554 (E_RNA) where: Base-Base interactions energy: -248.343 where: short stacking energy: -112.229 Base-Backbone interact. energy: -0.620 local terms energy: -115.094128 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -325.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.029488 (E_RNA) where: Base-Base interactions energy: -226.247 where: short stacking energy: -95.306 Base-Backbone interact. energy: -0.962 local terms energy: -97.821114 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -129.148203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.148203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.148203 (E_RNA) where: Base-Base interactions energy: -53.511 where: short stacking energy: -51.668 Base-Backbone interact. energy: -1.068 local terms energy: -74.569349 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -122.268813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.268813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.268813 (E_RNA) where: Base-Base interactions energy: -54.189 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.537 local terms energy: -67.542415 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -14.614 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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -107.393110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.393110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.393110 (E_RNA) where: Base-Base interactions energy: -43.745 where: short stacking energy: -27.764 Base-Backbone interact. energy: 0.999 local terms energy: -64.647930 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -389.793914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.793914 (E_RNA) where: Base-Base interactions energy: -264.134 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.014 local terms energy: -125.645941 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -389.341355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.341355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.341355 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -121.050 Base-Backbone interact. energy: -1.022 local terms energy: -126.291753 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -374.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853074 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.811 local terms energy: -120.211214 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -366.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.142582 (E_RNA) where: Base-Base interactions energy: -240.949 where: short stacking energy: -98.606 Base-Backbone interact. energy: -0.283 local terms energy: -124.910947 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -29.390 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: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -360.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.546280 (E_RNA) where: Base-Base interactions energy: -245.518 where: short stacking energy: -116.194 Base-Backbone interact. energy: -0.009 local terms energy: -115.019268 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -365.198003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.198003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.198003 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.005 local terms energy: -119.696666 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -348.056084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.056084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.056084 (E_RNA) where: Base-Base interactions energy: -237.068 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.002 local terms energy: -110.985918 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -116.239035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.239035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.239035 (E_RNA) where: Base-Base interactions energy: -46.805 where: short stacking energy: -43.877 Base-Backbone interact. energy: -0.164 local terms energy: -69.269909 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -110.124704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.124704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.124704 (E_RNA) where: Base-Base interactions energy: -45.820 where: short stacking energy: -33.036 Base-Backbone interact. energy: 0.856 local terms energy: -65.160906 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -118.675836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.675836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.675836 (E_RNA) where: Base-Base interactions energy: -59.344 where: short stacking energy: -28.567 Base-Backbone interact. energy: 0.165 local terms energy: -59.496734 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -5.130 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -391.027965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.027965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.027965 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -116.473 Base-Backbone interact. energy: 0.034 local terms energy: -134.910629 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.172 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -391.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.745409 (E_RNA) where: Base-Base interactions energy: -269.583 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.416 local terms energy: -121.746195 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -374.698587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.698587 (E_RNA) where: Base-Base interactions energy: -254.365 where: short stacking energy: -117.126 Base-Backbone interact. energy: -0.034 local terms energy: -120.299584 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -34.159 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -366.589174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589174 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -108.674 Base-Backbone interact. energy: -0.007 local terms energy: -121.226556 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -353.291541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.291541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.291541 (E_RNA) where: Base-Base interactions energy: -239.045 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.005 local terms energy: -114.241779 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -31.576 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: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -372.836731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.836731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.836731 (E_RNA) where: Base-Base interactions energy: -253.257 where: short stacking energy: -114.474 Base-Backbone interact. energy: -0.637 local terms energy: -118.943424 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -345.088075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088075 (E_RNA) where: Base-Base interactions energy: -242.224 where: short stacking energy: -103.315 Base-Backbone interact. energy: 0.495 local terms energy: -103.359067 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -34.386 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: 391 Temperature: 1.250000 Total energy: -116.390774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.390774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.390774 (E_RNA) where: Base-Base interactions energy: -41.577 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.221 local terms energy: -74.592742 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -10.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -113.448621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.448621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448621 (E_RNA) where: Base-Base interactions energy: -33.671 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.113 local terms energy: -79.665301 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -125.063593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.063593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.063593 (E_RNA) where: Base-Base interactions energy: -38.941 where: short stacking energy: -38.941 Base-Backbone interact. energy: -0.097 local terms energy: -86.025603 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -393.896640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.896640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.896640 (E_RNA) where: Base-Base interactions energy: -266.322 where: short stacking energy: -119.455 Base-Backbone interact. energy: 1.371 local terms energy: -128.945071 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -388.943060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943060 (E_RNA) where: Base-Base interactions energy: -257.708 where: short stacking energy: -121.651 Base-Backbone interact. energy: -0.041 local terms energy: -131.194076 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.333 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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -374.767088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.767088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.767088 (E_RNA) where: Base-Base interactions energy: -263.871 where: short stacking energy: -118.384 Base-Backbone interact. energy: -0.740 local terms energy: -110.156436 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.297 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: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -362.570735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.570735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.570735 (E_RNA) where: Base-Base interactions energy: -247.993 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.877 local terms energy: -113.700976 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -31.272 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: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -363.646261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.646261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.646261 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -107.657 Base-Backbone interact. energy: -0.240 local terms energy: -119.950092 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.205 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: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -318.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.033246 (E_RNA) where: Base-Base interactions energy: -208.498 where: short stacking energy: -98.688 Base-Backbone interact. energy: -0.007 local terms energy: -109.527911 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -349.185200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.185200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.185200 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.766 local terms energy: -104.181852 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -31.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -114.829992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.829992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.829992 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -35.912 Base-Backbone interact. energy: -0.627 local terms energy: -58.101463 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -137.467308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.467308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.467308 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -39.680 Base-Backbone interact. energy: 0.102 local terms energy: -76.844511 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -110.829864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.829864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.829864 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.310 local terms energy: -79.632571 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 1.666 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -400.043939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.043939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.043939 (E_RNA) where: Base-Base interactions energy: -262.176 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.351 local terms energy: -137.517204 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -373.377325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.377325 (E_RNA) where: Base-Base interactions energy: -256.060 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.144 local terms energy: -117.173022 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -377.840804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.840804 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -113.163 Base-Backbone interact. energy: -2.020 local terms energy: -122.787072 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -358.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.523550 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -108.902 Base-Backbone interact. energy: 0.300 local terms energy: -114.276379 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -365.487592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.487592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.487592 (E_RNA) where: Base-Base interactions energy: -251.479 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.283 local terms energy: -113.725745 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -13.629 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -348.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.820934 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.025 local terms energy: -102.135215 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -314.106531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.106531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.106531 (E_RNA) where: Base-Base interactions energy: -201.413 where: short stacking energy: -86.386 Base-Backbone interact. energy: -0.048 local terms energy: -112.644894 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -27.796 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -118.234465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.234465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.234465 (E_RNA) where: Base-Base interactions energy: -47.608 where: short stacking energy: -35.910 Base-Backbone interact. energy: -1.605 local terms energy: -69.021132 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -108.485553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.485553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.485553 (E_RNA) where: Base-Base interactions energy: -53.750 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.121 local terms energy: -54.614847 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: 8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -135.164097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.164097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.164097 (E_RNA) where: Base-Base interactions energy: -75.448 where: short stacking energy: -31.694 Base-Backbone interact. energy: 0.794 local terms energy: -60.510132 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -9.533 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -388.873779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.873779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.873779 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -121.539 Base-Backbone interact. energy: -2.370 local terms energy: -122.115351 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -395.532531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.532531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.532531 (E_RNA) where: Base-Base interactions energy: -267.277 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.159 local terms energy: -128.096202 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -369.277716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277716 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -109.991 Base-Backbone interact. energy: -0.607 local terms energy: -118.796025 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -34.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -372.486458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.486458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486458 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -107.850 Base-Backbone interact. energy: -1.036 local terms energy: -112.029046 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -34.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -361.683397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.683397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.683397 (E_RNA) where: Base-Base interactions energy: -244.605 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.068 local terms energy: -117.010565 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -366.273535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.273535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.273535 (E_RNA) where: Base-Base interactions energy: -246.667 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.330 local terms energy: -119.277022 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -292.452908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.452908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.452908 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -82.134 Base-Backbone interact. energy: -0.144 local terms energy: -102.089948 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -118.091626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.091626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.091626 (E_RNA) where: Base-Base interactions energy: -34.154 where: short stacking energy: -25.298 Base-Backbone interact. energy: -0.033 local terms energy: -83.904448 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -2.252 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -133.955730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.955730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.955730 (E_RNA) where: Base-Base interactions energy: -70.611 where: short stacking energy: -38.071 Base-Backbone interact. energy: 5.754 local terms energy: -69.098824 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -100.457671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.457671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.457671 (E_RNA) where: Base-Base interactions energy: -29.877 where: short stacking energy: -30.031 Base-Backbone interact. energy: 2.226 local terms energy: -72.806326 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -14.087 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: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -386.749331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.749331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749331 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -122.117 Base-Backbone interact. energy: -0.023 local terms energy: -117.168340 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -38.842 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: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -395.200505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.200505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.200505 (E_RNA) where: Base-Base interactions energy: -263.979 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.092 local terms energy: -131.129398 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.602 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: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -375.333001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.333001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.333001 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -109.409 Base-Backbone interact. energy: -0.089 local terms energy: -110.827383 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -11.948 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -367.609047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.609047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.609047 (E_RNA) where: Base-Base interactions energy: -248.981 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.003 local terms energy: -118.625239 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -357.154944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.154944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.154944 (E_RNA) where: Base-Base interactions energy: -240.424 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.090 local terms energy: -116.640509 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.213 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -311.337912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.337912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.337912 (E_RNA) where: Base-Base interactions energy: -204.668 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.786 local terms energy: -105.883219 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -347.537621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.537621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.537621 (E_RNA) where: Base-Base interactions energy: -229.696 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.631 local terms energy: -117.210607 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -34.006 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -133.510375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.510375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.510375 (E_RNA) where: Base-Base interactions energy: -63.759 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.950 local terms energy: -68.801765 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -108.566273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.566273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.566273 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -34.396 Base-Backbone interact. energy: 0.309 local terms energy: -73.316686 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -9.190 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -105.790436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.790436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.790436 (E_RNA) where: Base-Base interactions energy: -47.271 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.892 local terms energy: -57.626862 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -395.788015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.788015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.788015 (E_RNA) where: Base-Base interactions energy: -273.687 where: short stacking energy: -118.310 Base-Backbone interact. energy: -0.001 local terms energy: -122.099559 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.114 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: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -389.793458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.793458 (E_RNA) where: Base-Base interactions energy: -261.950 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.165 local terms energy: -127.678608 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -375.805267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.805267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.805267 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -118.761 Base-Backbone interact. energy: -0.274 local terms energy: -107.540427 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -35.183 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -371.679288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.679288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.679288 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.655 local terms energy: -112.494495 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -361.578041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.578041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.578041 (E_RNA) where: Base-Base interactions energy: -244.456 where: short stacking energy: -105.852 Base-Backbone interact. energy: -0.255 local terms energy: -116.867041 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -297.468555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.468555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.468555 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -81.161 Base-Backbone interact. energy: -1.449 local terms energy: -97.566345 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -354.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.056525 (E_RNA) where: Base-Base interactions energy: -228.922 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.011 local terms energy: -125.123696 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -125.013084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.013084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013084 (E_RNA) where: Base-Base interactions energy: -49.866 where: short stacking energy: -41.718 Base-Backbone interact. energy: 1.181 local terms energy: -76.328263 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -109.634042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.634042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.634042 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -29.885 Base-Backbone interact. energy: 0.549 local terms energy: -76.049065 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -100.190285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.190285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.190285 (E_RNA) where: Base-Base interactions energy: -42.273 where: short stacking energy: -39.206 Base-Backbone interact. energy: 1.464 local terms energy: -59.381867 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -393.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305574 (E_RNA) where: Base-Base interactions energy: -269.566 where: short stacking energy: -121.103 Base-Backbone interact. energy: -0.087 local terms energy: -123.652833 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -377.884783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.884783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884783 (E_RNA) where: Base-Base interactions energy: -260.116 where: short stacking energy: -111.369 Base-Backbone interact. energy: -0.163 local terms energy: -117.605561 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -388.232994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.232994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.232994 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -119.204 Base-Backbone interact. energy: -0.011 local terms energy: -122.010211 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -375.571749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.571749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.571749 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.133 local terms energy: -114.416777 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.247 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -354.314666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.314666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.314666 (E_RNA) where: Base-Base interactions energy: -239.774 where: short stacking energy: -97.156 Base-Backbone interact. energy: -0.107 local terms energy: -114.433617 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -30.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -348.466688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.466688 (E_RNA) where: Base-Base interactions energy: -241.615 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.316 local terms energy: -106.535503 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -29.016 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -305.339077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.339077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339077 (E_RNA) where: Base-Base interactions energy: -199.709 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.027 local terms energy: -105.602374 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -122.096525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.096525 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -31.594 Base-Backbone interact. energy: -0.168 local terms energy: -80.668695 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -6.797 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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -116.999391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.999391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.999391 (E_RNA) where: Base-Base interactions energy: -41.062 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.178 local terms energy: -75.758915 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -113.144586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.144586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.144586 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.272 local terms energy: -75.831039 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -395.196374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.196374 (E_RNA) where: Base-Base interactions energy: -267.525 where: short stacking energy: -122.782 Base-Backbone interact. energy: -0.196 local terms energy: -127.475522 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -382.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.645661 (E_RNA) where: Base-Base interactions energy: -261.254 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.091 local terms energy: -121.300165 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -386.514392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514392 (E_RNA) where: Base-Base interactions energy: -272.271 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.004 local terms energy: -114.239523 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.495 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -360.586185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586185 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -99.828 Base-Backbone interact. energy: -0.193 local terms energy: -122.858526 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -18.142 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: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -371.053635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.053635 (E_RNA) where: Base-Base interactions energy: -252.641 where: short stacking energy: -118.067 Base-Backbone interact. energy: -0.050 local terms energy: -118.362162 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -373.950793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.950793 (E_RNA) where: Base-Base interactions energy: -252.319 where: short stacking energy: -106.041 Base-Backbone interact. energy: -0.087 local terms energy: -121.544669 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.837 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: 398 Temperature: 1.200000 Total energy: -340.293994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.293994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293994 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -98.542 Base-Backbone interact. energy: -0.245 local terms energy: -113.167622 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -30.662 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -130.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.833397 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.127 local terms energy: -79.590844 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -124.015324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.015324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.015324 (E_RNA) where: Base-Base interactions energy: -46.206 where: short stacking energy: -35.075 Base-Backbone interact. energy: -0.375 local terms energy: -77.433587 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -127.637863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.637863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.637863 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -31.472 Base-Backbone interact. energy: -0.861 local terms energy: -63.365519 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: 0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -391.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.828905 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -122.073 Base-Backbone interact. energy: 1.012 local terms energy: -130.161651 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.624 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -386.877628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.877628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.877628 (E_RNA) where: Base-Base interactions energy: -260.540 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.001 local terms energy: -126.337203 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.492 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -372.220778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.220778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.220778 (E_RNA) where: Base-Base interactions energy: -241.951 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.492 local terms energy: -129.777777 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -369.058677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.058677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.058677 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.032 local terms energy: -124.672897 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.090 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -363.417328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.417328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.417328 (E_RNA) where: Base-Base interactions energy: -245.878 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.043 local terms energy: -117.496189 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -307.400871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.400871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.400871 (E_RNA) where: Base-Base interactions energy: -213.845 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.231 local terms energy: -93.324706 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -330.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.793186 (E_RNA) where: Base-Base interactions energy: -226.505 where: short stacking energy: -92.827 Base-Backbone interact. energy: -0.401 local terms energy: -103.886526 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -121.581748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.581748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.581748 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -38.501 Base-Backbone interact. energy: 0.384 local terms energy: -79.664452 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -0.269 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: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -125.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.270386 (E_RNA) where: Base-Base interactions energy: -50.459 where: short stacking energy: -44.910 Base-Backbone interact. energy: 1.378 local terms energy: -76.189938 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -7.377 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -130.470274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.470274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.470274 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -34.620 Base-Backbone interact. energy: 0.813 local terms energy: -67.559515 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -395.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079767 (E_RNA) where: Base-Base interactions energy: -267.762 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.295 local terms energy: -127.022412 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.474 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: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -390.393461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393461 (E_RNA) where: Base-Base interactions energy: -268.198 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.013 local terms energy: -122.182589 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.153264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153264 (E_RNA) where: Base-Base interactions energy: -246.826 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.598 local terms energy: -128.729492 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -376.728140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.728140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.728140 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.051 local terms energy: -126.671532 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -360.207828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.207828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.207828 (E_RNA) where: Base-Base interactions energy: -255.318 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.808 local terms energy: -104.082606 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -298.564848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.564848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.564848 (E_RNA) where: Base-Base interactions energy: -195.830 where: short stacking energy: -84.113 Base-Backbone interact. energy: -0.079 local terms energy: -102.655666 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -312.196525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.196525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.196525 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.815 local terms energy: -92.594402 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -121.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796774 (E_RNA) where: Base-Base interactions energy: -55.035 where: short stacking energy: -38.142 Base-Backbone interact. energy: 0.391 local terms energy: -67.152644 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -13.035 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -4.534 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -126.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.604123 (E_RNA) where: Base-Base interactions energy: -56.846 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.205 local terms energy: -69.553475 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -100.503335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.503335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.503335 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.694 local terms energy: -56.851646 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 4.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -389.959264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959264 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.002 local terms energy: -128.590831 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -388.811622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.811622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.811622 (E_RNA) where: Base-Base interactions energy: -261.293 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.021 local terms energy: -127.497273 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -19.765 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -380.076073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.076073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.076073 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.517 local terms energy: -121.146401 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -362.759490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.759490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759490 (E_RNA) where: Base-Base interactions energy: -250.041 where: short stacking energy: -109.964 Base-Backbone interact. energy: -0.777 local terms energy: -111.941122 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -367.682454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.682454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.682454 (E_RNA) where: Base-Base interactions energy: -249.640 where: short stacking energy: -110.630 Base-Backbone interact. energy: -0.003 local terms energy: -118.039795 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -315.996581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.996581 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -101.840 Base-Backbone interact. energy: 0.010 local terms energy: -111.838274 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -304.014865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.014865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.014865 (E_RNA) where: Base-Base interactions energy: -203.529 where: short stacking energy: -94.629 Base-Backbone interact. energy: 1.828 local terms energy: -102.313346 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -116.178375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.178375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.178375 (E_RNA) where: Base-Base interactions energy: -45.388 where: short stacking energy: -36.736 Base-Backbone interact. energy: -1.149 local terms energy: -69.641445 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.823 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -132.241424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.241424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.241424 (E_RNA) where: Base-Base interactions energy: -53.565 where: short stacking energy: -52.876 Base-Backbone interact. energy: 1.650 local terms energy: -80.326259 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -106.766207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.766207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.766207 (E_RNA) where: Base-Base interactions energy: -28.473 where: short stacking energy: -27.518 Base-Backbone interact. energy: 0.251 local terms energy: -78.544151 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -388.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725328 (E_RNA) where: Base-Base interactions energy: -271.304 where: short stacking energy: -119.312 Base-Backbone interact. energy: -0.010 local terms energy: -117.411073 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -384.669304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.669304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.669304 (E_RNA) where: Base-Base interactions energy: -267.844 where: short stacking energy: -125.019 Base-Backbone interact. energy: -0.392 local terms energy: -116.433600 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -377.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.004209 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.508 local terms energy: -126.893848 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -368.655490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.655490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655490 (E_RNA) where: Base-Base interactions energy: -253.562 where: short stacking energy: -114.498 Base-Backbone interact. energy: -0.157 local terms energy: -114.937089 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -18.739 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -353.666569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.666569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.666569 (E_RNA) where: Base-Base interactions energy: -245.666 where: short stacking energy: -107.705 Base-Backbone interact. energy: 0.718 local terms energy: -108.719117 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -348.000168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.000168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.000168 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.025 local terms energy: -108.660689 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -298.415356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.415356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.415356 (E_RNA) where: Base-Base interactions energy: -199.844 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.511 local terms energy: -98.060791 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -123.827239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.827239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.827239 (E_RNA) where: Base-Base interactions energy: -46.761 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.344 local terms energy: -76.722194 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -7.011 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: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -143.113859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.113859 (E_RNA) where: Base-Base interactions energy: -56.521 where: short stacking energy: -42.595 Base-Backbone interact. energy: -0.325 local terms energy: -86.268054 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -114.209299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.209299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.209299 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -40.556 Base-Backbone interact. energy: -0.063 local terms energy: -73.179077 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -397.111690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.111690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.111690 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -123.290 Base-Backbone interact. energy: 0.400 local terms energy: -119.956607 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -389.914734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.914734 (E_RNA) where: Base-Base interactions energy: -266.498 where: short stacking energy: -121.254 Base-Backbone interact. energy: 0.406 local terms energy: -123.822449 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -366.531889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.531889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.531889 (E_RNA) where: Base-Base interactions energy: -246.892 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.518 local terms energy: -119.121954 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -370.820865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.820865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.820865 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.529 local terms energy: -121.642106 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -19.322 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -370.242859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.242859 (E_RNA) where: Base-Base interactions energy: -248.705 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.007 local terms energy: -121.530860 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.421 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -352.109937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109937 (E_RNA) where: Base-Base interactions energy: -244.908 where: short stacking energy: -110.075 Base-Backbone interact. energy: -0.035 local terms energy: -107.166395 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -287.176236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.176236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.176236 (E_RNA) where: Base-Base interactions energy: -200.007 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.095 local terms energy: -87.075054 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -21.969 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -132.822284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.822284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.822284 (E_RNA) where: Base-Base interactions energy: -56.697 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.042 local terms energy: -76.083817 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -115.307259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.307259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.307259 (E_RNA) where: Base-Base interactions energy: -41.183 where: short stacking energy: -41.783 Base-Backbone interact. energy: -0.256 local terms energy: -73.868587 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -0.340 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: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -118.505454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.505454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.505454 (E_RNA) where: Base-Base interactions energy: -40.583 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.196 local terms energy: -77.725793 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -386.299527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.299527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.299527 (E_RNA) where: Base-Base interactions energy: -257.382 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.049 local terms energy: -128.867981 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -380.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.795849 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.170 local terms energy: -124.319810 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.429 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -375.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683071 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.003 local terms energy: -120.084986 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.793 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -350.863353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.863353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.863353 (E_RNA) where: Base-Base interactions energy: -241.699 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.003 local terms energy: -109.161548 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -367.506280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.506280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.506280 (E_RNA) where: Base-Base interactions energy: -247.347 where: short stacking energy: -108.984 Base-Backbone interact. energy: -0.646 local terms energy: -119.513980 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -359.818174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.818174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.818174 (E_RNA) where: Base-Base interactions energy: -234.956 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.490 local terms energy: -124.372939 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -18.949 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -286.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.914028 (E_RNA) where: Base-Base interactions energy: -185.385 where: short stacking energy: -76.984 Base-Backbone interact. energy: -0.114 local terms energy: -101.415018 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -138.166361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.166361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.166361 (E_RNA) where: Base-Base interactions energy: -63.532 where: short stacking energy: -33.888 Base-Backbone interact. energy: 1.794 local terms energy: -76.428145 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -113.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.923865 (E_RNA) where: Base-Base interactions energy: -41.948 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.314 local terms energy: -71.661819 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -100.153124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.153124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.153124 (E_RNA) where: Base-Base interactions energy: -31.053 where: short stacking energy: -31.053 Base-Backbone interact. energy: -0.061 local terms energy: -69.039593 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -383.990100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.990100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.990100 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.983 local terms energy: -127.210440 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.682 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: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -373.198921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.198921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.198921 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.625 local terms energy: -115.174110 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -33.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -380.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904219 (E_RNA) where: Base-Base interactions energy: -253.954 where: short stacking energy: -112.208 Base-Backbone interact. energy: -0.043 local terms energy: -126.907252 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -384.323514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.323514 (E_RNA) where: Base-Base interactions energy: -254.646 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.066 local terms energy: -129.611345 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -20.654 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: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -363.583899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.583899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.583899 (E_RNA) where: Base-Base interactions energy: -246.714 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.761 local terms energy: -117.630147 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -351.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.337914 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -106.787 Base-Backbone interact. energy: -0.028 local terms energy: -110.448132 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -318.560535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.560535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.560535 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.408 local terms energy: -109.189537 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -27.530 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: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -133.803020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.803020 (E_RNA) where: Base-Base interactions energy: -61.971 where: short stacking energy: -48.568 Base-Backbone interact. energy: 0.186 local terms energy: -72.017960 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -116.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193103 (E_RNA) where: Base-Base interactions energy: -37.253 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.438 local terms energy: -78.502203 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -109.986169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.986169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.986169 (E_RNA) where: Base-Base interactions energy: -49.132 where: short stacking energy: -24.965 Base-Backbone interact. energy: -1.419 local terms energy: -59.435547 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: 5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -393.495842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.495842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495842 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -123.938 Base-Backbone interact. energy: -0.019 local terms energy: -130.665301 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -388.298158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.298158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298158 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.001 local terms energy: -125.484799 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -368.038884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038884 (E_RNA) where: Base-Base interactions energy: -239.552 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.011 local terms energy: -128.475591 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -392.662194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.662194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.662194 (E_RNA) where: Base-Base interactions energy: -269.609 where: short stacking energy: -121.922 Base-Backbone interact. energy: -0.787 local terms energy: -122.265594 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -355.890590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.890590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.890590 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.018 local terms energy: -109.648727 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -16.995 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -357.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.839845 (E_RNA) where: Base-Base interactions energy: -240.132 where: short stacking energy: -101.666 Base-Backbone interact. energy: -0.551 local terms energy: -117.157034 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -14.311 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -295.205816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.205816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.205816 (E_RNA) where: Base-Base interactions energy: -189.003 where: short stacking energy: -79.446 Base-Backbone interact. energy: -0.357 local terms energy: -105.845570 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -121.411028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.411028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.411028 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -36.951 Base-Backbone interact. energy: 0.794 local terms energy: -79.445063 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -116.663948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.663948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.663948 (E_RNA) where: Base-Base interactions energy: -44.865 where: short stacking energy: -37.041 Base-Backbone interact. energy: -0.292 local terms energy: -71.507112 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -4.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -123.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.319801 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -43.859 Base-Backbone interact. energy: 0.192 local terms energy: -73.119387 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -397.830323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.830323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.830323 (E_RNA) where: Base-Base interactions energy: -273.141 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.329 local terms energy: -124.360161 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -18.342 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: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -367.743943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.743943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.743943 (E_RNA) where: Base-Base interactions energy: -244.422 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.542 local terms energy: -122.780020 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -30.785 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: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -382.320348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.320348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.320348 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.034 local terms energy: -127.523566 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -19.461 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: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -374.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.807518 (E_RNA) where: Base-Base interactions energy: -254.774 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.006 local terms energy: -120.027105 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -368.515930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.515930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.515930 (E_RNA) where: Base-Base interactions energy: -254.627 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.095 local terms energy: -113.793282 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -35.733 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -348.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.047595 (E_RNA) where: Base-Base interactions energy: -235.666 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.031 local terms energy: -112.350867 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -299.544359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.544359 (E_RNA) where: Base-Base interactions energy: -196.771 where: short stacking energy: -88.536 Base-Backbone interact. energy: -0.137 local terms energy: -102.635945 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -24.335 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -123.208586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.208586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.208586 (E_RNA) where: Base-Base interactions energy: -43.311 where: short stacking energy: -42.314 Base-Backbone interact. energy: -1.028 local terms energy: -78.869439 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -116.566781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566781 (E_RNA) where: Base-Base interactions energy: -49.343 where: short stacking energy: -44.440 Base-Backbone interact. energy: -0.412 local terms energy: -66.811971 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -3.346 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: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -106.142283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.142283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.142283 (E_RNA) where: Base-Base interactions energy: -38.696 where: short stacking energy: -28.171 Base-Backbone interact. energy: -0.384 local terms energy: -67.062021 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -13.312 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: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -399.331556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.331556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331556 (E_RNA) where: Base-Base interactions energy: -271.226 where: short stacking energy: -125.746 Base-Backbone interact. energy: -0.792 local terms energy: -127.313865 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -386.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.535638 (E_RNA) where: Base-Base interactions energy: -263.771 where: short stacking energy: -114.217 Base-Backbone interact. energy: -0.063 local terms energy: -122.701667 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.028 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: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -377.482267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.482267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.482267 (E_RNA) where: Base-Base interactions energy: -253.122 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.698 local terms energy: -123.662287 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -360.584375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.584375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.584375 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.640 local terms energy: -108.575767 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -360.005283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005283 (E_RNA) where: Base-Base interactions energy: -248.694 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.135 local terms energy: -111.176096 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -31.283 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -350.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.628213 (E_RNA) where: Base-Base interactions energy: -235.923 where: short stacking energy: -109.821 Base-Backbone interact. energy: -0.617 local terms energy: -114.088457 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -310.343915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.343915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.343915 (E_RNA) where: Base-Base interactions energy: -201.887 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.518 local terms energy: -107.938789 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -115.756971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.756971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.756971 (E_RNA) where: Base-Base interactions energy: -39.817 where: short stacking energy: -38.220 Base-Backbone interact. energy: -0.145 local terms energy: -75.794509 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -1.464 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -122.411429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.411429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.411429 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -42.194 Base-Backbone interact. energy: -0.216 local terms energy: -76.737587 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: 0.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -110.100138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.100138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.100138 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.283 local terms energy: -64.340228 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -391.620409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.620409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.620409 (E_RNA) where: Base-Base interactions energy: -268.509 where: short stacking energy: -113.635 Base-Backbone interact. energy: -1.314 local terms energy: -121.797784 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -388.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031715 (E_RNA) where: Base-Base interactions energy: -257.571 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.079 local terms energy: -130.382049 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -369.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677516 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.007 local terms energy: -118.332268 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -371.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715384 (E_RNA) where: Base-Base interactions energy: -249.305 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.451 local terms energy: -121.959892 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -369.458647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.458647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.458647 (E_RNA) where: Base-Base interactions energy: -262.443 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.001 local terms energy: -107.013684 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -311.375932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375932 (E_RNA) where: Base-Base interactions energy: -206.199 where: short stacking energy: -93.291 Base-Backbone interact. energy: -1.043 local terms energy: -104.133594 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -359.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.803663 (E_RNA) where: Base-Base interactions energy: -245.098 where: short stacking energy: -119.509 Base-Backbone interact. energy: 0.640 local terms energy: -115.346183 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -120.249864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.249864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.249864 (E_RNA) where: Base-Base interactions energy: -38.486 where: short stacking energy: -33.445 Base-Backbone interact. energy: -0.529 local terms energy: -81.235052 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -1.488 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -104.188665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.188665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.188665 (E_RNA) where: Base-Base interactions energy: -30.588 where: short stacking energy: -30.588 Base-Backbone interact. energy: 0.455 local terms energy: -74.055524 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -0.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.121384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121384 (E_RNA) where: Base-Base interactions energy: -40.549 where: short stacking energy: -28.077 Base-Backbone interact. energy: -1.037 local terms energy: -70.535234 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -400.682074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.682074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682074 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.520 local terms energy: -133.223489 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -392.425039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.425039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.425039 (E_RNA) where: Base-Base interactions energy: -265.784 where: short stacking energy: -114.643 Base-Backbone interact. energy: -0.103 local terms energy: -126.537546 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -364.769041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.769041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.769041 (E_RNA) where: Base-Base interactions energy: -241.752 where: short stacking energy: -106.923 Base-Backbone interact. energy: -0.178 local terms energy: -122.839160 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -379.994813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.994813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.994813 (E_RNA) where: Base-Base interactions energy: -253.741 where: short stacking energy: -116.175 Base-Backbone interact. energy: -0.096 local terms energy: -126.157717 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.746 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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -365.474064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474064 (E_RNA) where: Base-Base interactions energy: -251.039 where: short stacking energy: -102.178 Base-Backbone interact. energy: -0.181 local terms energy: -114.254278 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -364.135716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.135716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.135716 (E_RNA) where: Base-Base interactions energy: -242.342 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.052 local terms energy: -121.742283 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -332.931189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.931189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.931189 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -91.256 Base-Backbone interact. energy: 1.182 local terms energy: -113.690527 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -122.396258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.396258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.396258 (E_RNA) where: Base-Base interactions energy: -48.378 where: short stacking energy: -39.502 Base-Backbone interact. energy: 0.466 local terms energy: -74.484038 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -4.934 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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -119.259694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.259694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.259694 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -36.773 Base-Backbone interact. energy: -0.387 local terms energy: -67.298776 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -108.335800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.335800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335800 (E_RNA) where: Base-Base interactions energy: -42.351 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.311 local terms energy: -65.674461 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -1.629 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -396.783138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.783138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.783138 (E_RNA) where: Base-Base interactions energy: -266.729 where: short stacking energy: -117.622 Base-Backbone interact. energy: -1.226 local terms energy: -128.827787 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -382.671733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.671733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.671733 (E_RNA) where: Base-Base interactions energy: -255.866 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.446 local terms energy: -126.359431 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -385.736929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.736929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.736929 (E_RNA) where: Base-Base interactions energy: -271.136 where: short stacking energy: -121.364 Base-Backbone interact. energy: 0.599 local terms energy: -115.200136 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -357.155584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.155584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.155584 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -113.336 Base-Backbone interact. energy: -0.002 local terms energy: -111.577481 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -31.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -352.997789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.997789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.997789 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -106.468 Base-Backbone interact. energy: -0.085 local terms energy: -122.914555 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -359.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.142211 (E_RNA) where: Base-Base interactions energy: -247.224 where: short stacking energy: -112.671 Base-Backbone interact. energy: -1.059 local terms energy: -110.859173 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -34.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -342.950260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950260 (E_RNA) where: Base-Base interactions energy: -229.675 where: short stacking energy: -103.792 Base-Backbone interact. energy: -0.094 local terms energy: -113.181452 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -33.138 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: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -123.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.034044 (E_RNA) where: Base-Base interactions energy: -46.632 where: short stacking energy: -38.013 Base-Backbone interact. energy: 1.630 local terms energy: -78.031908 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -3.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -118.234793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.234793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.234793 (E_RNA) where: Base-Base interactions energy: -46.814 where: short stacking energy: -43.161 Base-Backbone interact. energy: 0.448 local terms energy: -71.869078 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.274620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.274620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.274620 (E_RNA) where: Base-Base interactions energy: -54.735 where: short stacking energy: -40.570 Base-Backbone interact. energy: 0.924 local terms energy: -60.464146 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -8.991 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -399.605250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.605250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605250 (E_RNA) where: Base-Base interactions energy: -266.640 where: short stacking energy: -126.809 Base-Backbone interact. energy: -0.575 local terms energy: -132.390680 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -366.725591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.725591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.725591 (E_RNA) where: Base-Base interactions energy: -248.531 where: short stacking energy: -102.457 Base-Backbone interact. energy: -0.284 local terms energy: -117.910954 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -389.682300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.682300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.682300 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -114.512 Base-Backbone interact. energy: -0.310 local terms energy: -129.874318 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -371.375723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.375723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.375723 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.700 local terms energy: -118.205205 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -360.320012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.320012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.320012 (E_RNA) where: Base-Base interactions energy: -248.459 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.587 local terms energy: -111.273767 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -361.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049752 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -108.114 Base-Backbone interact. energy: -0.209 local terms energy: -117.045503 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.667 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -344.748296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.748296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.748296 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.470 local terms energy: -95.943670 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -34.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -120.062512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.062512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.062512 (E_RNA) where: Base-Base interactions energy: -48.002 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.359 local terms energy: -71.701361 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -0.037 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -128.692030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.692030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.692030 (E_RNA) where: Base-Base interactions energy: -50.652 where: short stacking energy: -38.708 Base-Backbone interact. energy: -0.897 local terms energy: -77.143508 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -108.792669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.792669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.792669 (E_RNA) where: Base-Base interactions energy: -36.746 where: short stacking energy: -31.523 Base-Backbone interact. energy: -0.656 local terms energy: -71.390513 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -14.120 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -391.355324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.355324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.355324 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -117.346 Base-Backbone interact. energy: -0.028 local terms energy: -127.423862 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.572 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: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -386.878554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878554 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.155 local terms energy: -124.796181 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -361.645650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.645650 (E_RNA) where: Base-Base interactions energy: -246.395 where: short stacking energy: -99.303 Base-Backbone interact. energy: -0.315 local terms energy: -114.934869 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -358.069704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.069704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.069704 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -107.621 Base-Backbone interact. energy: -0.562 local terms energy: -105.841134 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -359.920533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.920533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.920533 (E_RNA) where: Base-Base interactions energy: -234.168 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.184 local terms energy: -125.568627 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -352.206559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.206559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.206559 (E_RNA) where: Base-Base interactions energy: -248.415 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.425 local terms energy: -103.366851 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -356.293989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293989 (E_RNA) where: Base-Base interactions energy: -241.484 where: short stacking energy: -110.584 Base-Backbone interact. energy: -0.010 local terms energy: -114.800076 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -111.131480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.131480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.131480 (E_RNA) where: Base-Base interactions energy: -38.745 where: short stacking energy: -29.753 Base-Backbone interact. energy: -0.566 local terms energy: -71.820652 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -115.680980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.680980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.680980 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -39.989 Base-Backbone interact. energy: -0.311 local terms energy: -73.838003 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -109.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.860604 (E_RNA) where: Base-Base interactions energy: -44.545 where: short stacking energy: -41.562 Base-Backbone interact. energy: 0.681 local terms energy: -65.996158 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -399.743106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.743106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.743106 (E_RNA) where: Base-Base interactions energy: -276.114 where: short stacking energy: -122.638 Base-Backbone interact. energy: -0.006 local terms energy: -123.623379 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -21.622 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: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -379.285412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.285412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.285412 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.031 local terms energy: -121.174902 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -15.873 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: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -362.693830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.693830 (E_RNA) where: Base-Base interactions energy: -250.048 where: short stacking energy: -111.714 Base-Backbone interact. energy: -1.499 local terms energy: -111.146990 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -15.445 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: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -370.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.883055 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -111.769 Base-Backbone interact. energy: -1.146 local terms energy: -112.056253 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -367.035416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.035416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.035416 (E_RNA) where: Base-Base interactions energy: -250.196 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.017 local terms energy: -116.822731 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -16.750 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -347.205196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.205196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.205196 (E_RNA) where: Base-Base interactions energy: -234.919 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.050 local terms energy: -112.236057 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -347.240822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.240822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.240822 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -103.604 Base-Backbone interact. energy: 1.587 local terms energy: -113.081892 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -146.022414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.022414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.022414 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.153 local terms energy: -77.428440 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -10.888 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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -123.254692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.254692 (E_RNA) where: Base-Base interactions energy: -47.889 where: short stacking energy: -39.957 Base-Backbone interact. energy: -0.284 local terms energy: -75.081852 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -122.778766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.778766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.778766 (E_RNA) where: Base-Base interactions energy: -44.912 where: short stacking energy: -41.796 Base-Backbone interact. energy: 0.090 local terms energy: -77.957006 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -395.580871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.580871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.580871 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -120.296 Base-Backbone interact. energy: -0.593 local terms energy: -126.064019 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -389.078153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078153 (E_RNA) where: Base-Base interactions energy: -266.707 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.422 local terms energy: -121.950008 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -378.947366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.947366 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -108.274 Base-Backbone interact. energy: -0.044 local terms energy: -123.730176 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -378.894762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894762 (E_RNA) where: Base-Base interactions energy: -252.187 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.054 local terms energy: -126.654110 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -360.387637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.387637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.387637 (E_RNA) where: Base-Base interactions energy: -243.510 where: short stacking energy: -107.493 Base-Backbone interact. energy: -0.008 local terms energy: -116.869868 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -32.368 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -359.582432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.582432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.582432 (E_RNA) where: Base-Base interactions energy: -250.085 where: short stacking energy: -107.543 Base-Backbone interact. energy: -0.656 local terms energy: -108.842071 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -10.781 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -336.927367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.927367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.927367 (E_RNA) where: Base-Base interactions energy: -238.486 where: short stacking energy: -105.677 Base-Backbone interact. energy: -0.722 local terms energy: -97.719305 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -31.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -129.121701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.121701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.121701 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -37.312 Base-Backbone interact. energy: 1.697 local terms energy: -81.022861 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -104.948834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.948834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.948834 (E_RNA) where: Base-Base interactions energy: -31.718 where: short stacking energy: -28.646 Base-Backbone interact. energy: -0.228 local terms energy: -73.003106 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 4.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -100.136958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.136958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.136958 (E_RNA) where: Base-Base interactions energy: -39.898 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.358 local terms energy: -59.880620 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -384.952818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952818 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.294 local terms energy: -121.979905 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -384.113604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.113604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.113604 (E_RNA) where: Base-Base interactions energy: -275.862 where: short stacking energy: -123.463 Base-Backbone interact. energy: -0.014 local terms energy: -108.238107 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -373.235462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.235462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.235462 (E_RNA) where: Base-Base interactions energy: -261.175 where: short stacking energy: -121.153 Base-Backbone interact. energy: -0.029 local terms energy: -112.031026 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -35.757 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -367.737674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737674 (E_RNA) where: Base-Base interactions energy: -257.428 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.072 local terms energy: -110.237602 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -29.687 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -361.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.474838 (E_RNA) where: Base-Base interactions energy: -247.116 where: short stacking energy: -115.110 Base-Backbone interact. energy: 0.681 local terms energy: -115.039815 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -340.368744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.368744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.368744 (E_RNA) where: Base-Base interactions energy: -238.156 where: short stacking energy: -98.831 Base-Backbone interact. energy: -0.004 local terms energy: -102.208561 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -28.080 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -375.728448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728448 (E_RNA) where: Base-Base interactions energy: -253.722 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.004 local terms energy: -122.002573 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -14.194 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -116.586633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.586633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.586633 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.322 local terms energy: -76.115127 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -13.420 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -117.176967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.176967 (E_RNA) where: Base-Base interactions energy: -37.080 where: short stacking energy: -32.944 Base-Backbone interact. energy: 2.389 local terms energy: -82.485991 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -99.856547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.856547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856547 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -23.328 Base-Backbone interact. energy: -0.149 local terms energy: -62.317971 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -6.847 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -392.442738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.442738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.442738 (E_RNA) where: Base-Base interactions energy: -270.047 where: short stacking energy: -119.952 Base-Backbone interact. energy: -1.147 local terms energy: -121.248731 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -18.792 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: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -377.338734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.338734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.338734 (E_RNA) where: Base-Base interactions energy: -251.613 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.170 local terms energy: -125.556052 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -381.952709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.952709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.952709 (E_RNA) where: Base-Base interactions energy: -256.791 where: short stacking energy: -110.164 Base-Backbone interact. energy: -1.333 local terms energy: -123.828871 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -372.435889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.435889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.435889 (E_RNA) where: Base-Base interactions energy: -247.748 where: short stacking energy: -106.483 Base-Backbone interact. energy: -0.402 local terms energy: -124.285365 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -32.318 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -362.996156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.996156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.996156 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -111.020 Base-Backbone interact. energy: -0.037 local terms energy: -118.063663 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -353.130114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.130114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.130114 (E_RNA) where: Base-Base interactions energy: -251.026 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.345 local terms energy: -101.758864 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -343.161492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.161492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.161492 (E_RNA) where: Base-Base interactions energy: -242.640 where: short stacking energy: -108.543 Base-Backbone interact. energy: 1.013 local terms energy: -101.533932 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -124.847319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.847319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.847319 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.198 local terms energy: -75.479079 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -119.203735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.203735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.203735 (E_RNA) where: Base-Base interactions energy: -43.371 where: short stacking energy: -34.739 Base-Backbone interact. energy: -0.275 local terms energy: -75.556992 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -5.922 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -106.494332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494332 (E_RNA) where: Base-Base interactions energy: -38.471 where: short stacking energy: -30.848 Base-Backbone interact. energy: 1.036 local terms energy: -69.059462 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -398.909158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.909158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.909158 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -124.848 Base-Backbone interact. energy: 0.439 local terms energy: -125.732684 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -379.718386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.718386 (E_RNA) where: Base-Base interactions energy: -266.293 where: short stacking energy: -116.625 Base-Backbone interact. energy: -0.316 local terms energy: -113.109421 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -383.133115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.133115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.133115 (E_RNA) where: Base-Base interactions energy: -257.605 where: short stacking energy: -113.703 Base-Backbone interact. energy: -0.093 local terms energy: -125.434847 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -37.235 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -377.009567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.009567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.009567 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -108.384 Base-Backbone interact. energy: -0.009 local terms energy: -126.554445 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -366.789556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.789556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.789556 (E_RNA) where: Base-Base interactions energy: -252.915 where: short stacking energy: -116.470 Base-Backbone interact. energy: -0.241 local terms energy: -113.633506 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -357.396694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.396694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.396694 (E_RNA) where: Base-Base interactions energy: -240.537 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.458 local terms energy: -116.400979 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -320.819050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.819050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819050 (E_RNA) where: Base-Base interactions energy: -217.843 where: short stacking energy: -89.166 Base-Backbone interact. energy: -0.880 local terms energy: -102.096716 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -133.956017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.956017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.956017 (E_RNA) where: Base-Base interactions energy: -59.746 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.104 local terms energy: -74.106029 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -9.121 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -107.152759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.152759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.152759 (E_RNA) where: Base-Base interactions energy: -43.596 where: short stacking energy: -38.575 Base-Backbone interact. energy: 0.578 local terms energy: -64.134714 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -110.830355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.830355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.830355 (E_RNA) where: Base-Base interactions energy: -40.833 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.273 local terms energy: -69.723988 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -5.978 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: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -392.555420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.555420 (E_RNA) where: Base-Base interactions energy: -261.969 where: short stacking energy: -118.517 Base-Backbone interact. energy: 0.002 local terms energy: -130.588198 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -386.897738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.897738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.897738 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.817 local terms energy: -124.544037 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -20.330 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: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -381.956980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.956980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.956980 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.002 local terms energy: -116.050177 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -17.677 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -369.554003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.554003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.554003 (E_RNA) where: Base-Base interactions energy: -253.080 where: short stacking energy: -109.323 Base-Backbone interact. energy: 1.546 local terms energy: -118.020573 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -368.981402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.981402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.981402 (E_RNA) where: Base-Base interactions energy: -253.577 where: short stacking energy: -108.315 Base-Backbone interact. energy: -1.145 local terms energy: -114.258976 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -357.603693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.603693 (E_RNA) where: Base-Base interactions energy: -249.873 where: short stacking energy: -101.517 Base-Backbone interact. energy: -0.155 local terms energy: -107.575715 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -13.310 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: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -339.283946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.283946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.283946 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.365 local terms energy: -104.424921 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -117.300791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.300791 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.037 local terms energy: -71.669629 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -3.180 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -113.005402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.005402 (E_RNA) where: Base-Base interactions energy: -32.558 where: short stacking energy: -28.539 Base-Backbone interact. energy: -0.781 local terms energy: -79.665974 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -4.317 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: 419 Temperature: 1.350000 Total energy: -120.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.992599 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.129 local terms energy: -74.988880 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -395.774010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.774010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.774010 (E_RNA) where: Base-Base interactions energy: -273.064 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.008 local terms energy: -122.702253 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -33.085 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -391.702382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702382 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.006 local terms energy: -132.231005 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -375.572520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572520 (E_RNA) where: Base-Base interactions energy: -257.109 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.422 local terms energy: -118.041306 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -368.155406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.155406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.155406 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -109.116 Base-Backbone interact. energy: 0.798 local terms energy: -120.752275 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -366.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.923220 (E_RNA) where: Base-Base interactions energy: -240.645 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.110 local terms energy: -126.168720 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -16.159 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: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -332.710715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.710715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.710715 (E_RNA) where: Base-Base interactions energy: -234.127 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.164 local terms energy: -98.419888 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -345.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.510431 (E_RNA) where: Base-Base interactions energy: -235.138 where: short stacking energy: -99.761 Base-Backbone interact. energy: 0.435 local terms energy: -110.808260 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -16.128 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: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -118.758399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.758399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.758399 (E_RNA) where: Base-Base interactions energy: -47.575 where: short stacking energy: -29.178 Base-Backbone interact. energy: -0.255 local terms energy: -70.928318 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: 2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -129.915792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.915792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.915792 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.131 local terms energy: -69.090310 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -103.706923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.706923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.706923 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.086 local terms energy: -60.797713 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -400.559308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.559308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.559308 (E_RNA) where: Base-Base interactions energy: -281.759 where: short stacking energy: -125.284 Base-Backbone interact. energy: -0.013 local terms energy: -118.787449 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -375.900178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.900178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.900178 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -107.870 Base-Backbone interact. energy: -0.463 local terms energy: -115.283944 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -34.031 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: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -378.249904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249904 (E_RNA) where: Base-Base interactions energy: -251.516 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.483 local terms energy: -126.250938 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -371.164171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.164171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.164171 (E_RNA) where: Base-Base interactions energy: -256.468 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.082 local terms energy: -114.614150 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -362.759884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.759884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.759884 (E_RNA) where: Base-Base interactions energy: -247.938 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.216 local terms energy: -114.605851 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.020 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: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -330.655381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.655381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655381 (E_RNA) where: Base-Base interactions energy: -226.713 where: short stacking energy: -93.408 Base-Backbone interact. energy: -0.077 local terms energy: -103.865111 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -330.728625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728625 (E_RNA) where: Base-Base interactions energy: -223.722 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.613 local terms energy: -106.393360 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -15.108 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -124.643329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.643329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.643329 (E_RNA) where: Base-Base interactions energy: -58.584 where: short stacking energy: -47.022 Base-Backbone interact. energy: -0.336 local terms energy: -65.723768 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -4.065 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -105.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.766247 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -40.329 Base-Backbone interact. energy: -1.442 local terms energy: -58.928594 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -9.856 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -108.978479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.978479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.978479 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -32.233 Base-Backbone interact. energy: -1.421 local terms energy: -67.626200 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -394.307446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.307446 (E_RNA) where: Base-Base interactions energy: -272.404 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.008 local terms energy: -121.895924 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -35.023 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: 422 Temperature: 0.950000 Total energy: -386.086667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086667 (E_RNA) where: Base-Base interactions energy: -261.162 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.413 local terms energy: -124.511435 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.288433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.288433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288433 (E_RNA) where: Base-Base interactions energy: -253.970 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.820 local terms energy: -123.497892 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -369.231438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.231438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.231438 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -114.386 Base-Backbone interact. energy: 0.578 local terms energy: -115.644185 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -367.860982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.860982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.860982 (E_RNA) where: Base-Base interactions energy: -253.345 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.448 local terms energy: -114.067590 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -322.984595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.984595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.984595 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -89.241 Base-Backbone interact. energy: 0.445 local terms energy: -118.130988 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -29.656 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -336.959263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.959263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.959263 (E_RNA) where: Base-Base interactions energy: -226.997 where: short stacking energy: -96.156 Base-Backbone interact. energy: -0.111 local terms energy: -109.851168 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -117.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.993298 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -41.210 Base-Backbone interact. energy: -1.730 local terms energy: -73.320401 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -105.834518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.834518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.834518 (E_RNA) where: Base-Base interactions energy: -42.049 where: short stacking energy: -37.763 Base-Backbone interact. energy: 0.881 local terms energy: -64.665675 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -3.301 tors. eta vs tors. theta energy: -0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -108.136340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.136340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.136340 (E_RNA) where: Base-Base interactions energy: -31.990 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.184 local terms energy: -75.961882 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -390.637561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.637561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.637561 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.564 local terms energy: -120.792085 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -382.662569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.662569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.662569 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -117.973 Base-Backbone interact. energy: -1.739 local terms energy: -118.801396 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.442 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -382.407851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.407851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.407851 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.005 local terms energy: -124.962301 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -367.012028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012028 (E_RNA) where: Base-Base interactions energy: -249.558 where: short stacking energy: -110.942 Base-Backbone interact. energy: 0.753 local terms energy: -118.206366 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -358.037903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037903 (E_RNA) where: Base-Base interactions energy: -240.321 where: short stacking energy: -100.897 Base-Backbone interact. energy: -0.842 local terms energy: -116.874081 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -348.448255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.448255 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.116 local terms energy: -109.060425 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -31.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -307.620018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.620018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.620018 (E_RNA) where: Base-Base interactions energy: -204.759 where: short stacking energy: -92.877 Base-Backbone interact. energy: 0.353 local terms energy: -103.214882 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -11.714 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -123.052623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.052623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.052623 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -47.988 Base-Backbone interact. energy: 0.417 local terms energy: -69.087550 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -122.093814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.093814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.093814 (E_RNA) where: Base-Base interactions energy: -44.276 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.695 local terms energy: -77.122958 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -7.362 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: 423 Temperature: 1.350000 Total energy: -111.630458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.630458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.630458 (E_RNA) where: Base-Base interactions energy: -32.614 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.871 local terms energy: -78.145456 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: 7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -392.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317343 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.642 local terms energy: -129.352394 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -383.594655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.594655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.594655 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.309 local terms energy: -125.826689 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -34.133 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -376.561986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561986 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.071 local terms energy: -117.592154 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -371.134409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134409 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.931 local terms energy: -115.541347 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -356.251237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.251237 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -102.624 Base-Backbone interact. energy: 0.046 local terms energy: -112.249849 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -357.205085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.205085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.205085 (E_RNA) where: Base-Base interactions energy: -244.849 where: short stacking energy: -107.492 Base-Backbone interact. energy: -0.038 local terms energy: -112.317177 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -314.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.840835 (E_RNA) where: Base-Base interactions energy: -214.529 where: short stacking energy: -87.830 Base-Backbone interact. energy: -0.277 local terms energy: -100.035343 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -120.120715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120715 (E_RNA) where: Base-Base interactions energy: -44.814 where: short stacking energy: -36.715 Base-Backbone interact. energy: -0.236 local terms energy: -75.069947 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -110.986220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.986220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.986220 (E_RNA) where: Base-Base interactions energy: -38.518 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.118 local terms energy: -72.349966 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -132.540185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.540185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.540185 (E_RNA) where: Base-Base interactions energy: -48.849 where: short stacking energy: -43.957 Base-Backbone interact. energy: -0.112 local terms energy: -83.579266 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -390.062822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062822 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -116.027 Base-Backbone interact. energy: -0.057 local terms energy: -124.517726 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -388.135060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.135060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.135060 (E_RNA) where: Base-Base interactions energy: -269.123 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.019 local terms energy: -118.993494 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -33.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.187299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.187299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.187299 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -118.298 Base-Backbone interact. energy: -0.052 local terms energy: -127.749650 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -365.078178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.078178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.078178 (E_RNA) where: Base-Base interactions energy: -245.225 where: short stacking energy: -111.315 Base-Backbone interact. energy: -0.075 local terms energy: -119.777756 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -20.053 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: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -366.798980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.798980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.798980 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.650 local terms energy: -119.876971 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -353.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697379 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -102.302 Base-Backbone interact. energy: -0.227 local terms energy: -112.048390 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -318.356199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.356199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.356199 (E_RNA) where: Base-Base interactions energy: -211.866 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.068 local terms energy: -106.422357 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -31.832 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: 425 Temperature: 1.250000 Total energy: -120.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.159374 (E_RNA) where: Base-Base interactions energy: -41.618 where: short stacking energy: -37.966 Base-Backbone interact. energy: -1.233 local terms energy: -77.308857 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -121.111859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.111859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.111859 (E_RNA) where: Base-Base interactions energy: -44.714 where: short stacking energy: -40.919 Base-Backbone interact. energy: 2.115 local terms energy: -78.513175 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -6.897 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -108.596238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.596238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.596238 (E_RNA) where: Base-Base interactions energy: -42.730 where: short stacking energy: -29.592 Base-Backbone interact. energy: 0.657 local terms energy: -66.522732 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -395.612249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.612249 (E_RNA) where: Base-Base interactions energy: -264.106 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.129 local terms energy: -131.377229 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -384.873238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.873238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.873238 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.014 local terms energy: -123.021956 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -14.269 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -378.901919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.901919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.901919 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.286 local terms energy: -116.401466 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -379.762099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.762099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.762099 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.632 local terms energy: -121.696511 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.522 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: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -372.124745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.124745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.124745 (E_RNA) where: Base-Base interactions energy: -261.614 where: short stacking energy: -112.249 Base-Backbone interact. energy: -0.006 local terms energy: -110.505508 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -339.905589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.905589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.905589 (E_RNA) where: Base-Base interactions energy: -235.459 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.369 local terms energy: -104.077772 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -343.422656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.422656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.422656 (E_RNA) where: Base-Base interactions energy: -234.878 where: short stacking energy: -101.379 Base-Backbone interact. energy: -0.206 local terms energy: -108.339204 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -27.341 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: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -124.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.326638 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -44.103 Base-Backbone interact. energy: -0.184 local terms energy: -79.174871 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -108.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925127 (E_RNA) where: Base-Base interactions energy: -29.745 where: short stacking energy: -28.504 Base-Backbone interact. energy: -0.062 local terms energy: -79.118970 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -105.351331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.351331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.351331 (E_RNA) where: Base-Base interactions energy: -48.020 where: short stacking energy: -22.554 Base-Backbone interact. energy: 0.053 local terms energy: -57.384149 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: 7.304 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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -395.560639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.560639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.560639 (E_RNA) where: Base-Base interactions energy: -270.532 where: short stacking energy: -118.405 Base-Backbone interact. energy: 0.244 local terms energy: -125.273125 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -385.683976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.683976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.683976 (E_RNA) where: Base-Base interactions energy: -271.055 where: short stacking energy: -126.418 Base-Backbone interact. energy: -0.285 local terms energy: -114.343885 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -15.392 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -384.546009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.546009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.546009 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.005 local terms energy: -120.025294 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -388.995261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.995261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.995261 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.019 local terms energy: -125.099440 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -14.944 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -375.878531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.878531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878531 (E_RNA) where: Base-Base interactions energy: -256.869 where: short stacking energy: -116.870 Base-Backbone interact. energy: -0.280 local terms energy: -118.728885 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.718 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -365.071914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071914 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -116.946 Base-Backbone interact. energy: -0.127 local terms energy: -113.062891 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -330.360882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.360882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.360882 (E_RNA) where: Base-Base interactions energy: -226.206 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.416 local terms energy: -103.739632 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -118.988382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.988382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.988382 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.153 local terms energy: -69.665354 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -118.024086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.024086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.024086 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -43.086 Base-Backbone interact. energy: 1.195 local terms energy: -73.184048 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -129.036279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.036279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.036279 (E_RNA) where: Base-Base interactions energy: -53.357 where: short stacking energy: -32.015 Base-Backbone interact. energy: 0.083 local terms energy: -75.762830 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: 1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -398.039341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.039341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.039341 (E_RNA) where: Base-Base interactions energy: -275.439 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.001 local terms energy: -122.599800 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -38.007 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -383.059780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.059780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.059780 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.102 local terms energy: -125.130179 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -16.714 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: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -377.263569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263569 (E_RNA) where: Base-Base interactions energy: -260.086 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.283 local terms energy: -116.894950 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -375.506200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506200 (E_RNA) where: Base-Base interactions energy: -251.120 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.622 local terms energy: -123.764556 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -359.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.825573 (E_RNA) where: Base-Base interactions energy: -245.630 where: short stacking energy: -104.392 Base-Backbone interact. energy: -0.056 local terms energy: -114.139437 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -362.199860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.199860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.199860 (E_RNA) where: Base-Base interactions energy: -245.951 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.005 local terms energy: -116.243980 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -316.562768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.562768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.562768 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.116 local terms energy: -109.183393 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -112.095128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.095128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.095128 (E_RNA) where: Base-Base interactions energy: -41.169 where: short stacking energy: -40.984 Base-Backbone interact. energy: 0.996 local terms energy: -71.922646 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -141.231100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.231100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.231100 (E_RNA) where: Base-Base interactions energy: -62.917 where: short stacking energy: -44.641 Base-Backbone interact. energy: -0.154 local terms energy: -78.160466 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -11.498 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -113.734408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.734408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.734408 (E_RNA) where: Base-Base interactions energy: -43.021 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.130 local terms energy: -70.583978 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -11.301 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -392.312997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.312997 (E_RNA) where: Base-Base interactions energy: -266.574 where: short stacking energy: -122.587 Base-Backbone interact. energy: -0.646 local terms energy: -125.092977 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -392.641627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.641627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.641627 (E_RNA) where: Base-Base interactions energy: -269.039 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.026 local terms energy: -123.576384 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -381.595819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.595819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.595819 (E_RNA) where: Base-Base interactions energy: -253.019 where: short stacking energy: -117.658 Base-Backbone interact. energy: -1.740 local terms energy: -126.836641 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.072 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -361.863830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.863830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.863830 (E_RNA) where: Base-Base interactions energy: -246.578 where: short stacking energy: -107.220 Base-Backbone interact. energy: -0.006 local terms energy: -115.280185 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -366.493318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.493318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.493318 (E_RNA) where: Base-Base interactions energy: -251.569 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.003 local terms energy: -114.921198 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -32.590 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -362.061165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061165 (E_RNA) where: Base-Base interactions energy: -243.372 where: short stacking energy: -111.286 Base-Backbone interact. energy: -0.221 local terms energy: -118.468347 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -31.209 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: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -306.781459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.781459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.781459 (E_RNA) where: Base-Base interactions energy: -205.699 where: short stacking energy: -83.911 Base-Backbone interact. energy: -0.662 local terms energy: -100.419889 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -124.659520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.659520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.659520 (E_RNA) where: Base-Base interactions energy: -43.083 where: short stacking energy: -42.287 Base-Backbone interact. energy: -0.306 local terms energy: -81.270492 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -118.484880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.484880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.484880 (E_RNA) where: Base-Base interactions energy: -49.774 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.350 local terms energy: -68.360760 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -113.113575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.113575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.113575 (E_RNA) where: Base-Base interactions energy: -38.683 where: short stacking energy: -31.732 Base-Backbone interact. energy: -0.691 local terms energy: -73.739109 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -391.068309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068309 (E_RNA) where: Base-Base interactions energy: -265.438 where: short stacking energy: -121.428 Base-Backbone interact. energy: -0.172 local terms energy: -125.458263 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -385.303064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.303064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.303064 (E_RNA) where: Base-Base interactions energy: -262.272 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.886 local terms energy: -122.145532 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -372.330651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.330651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.330651 (E_RNA) where: Base-Base interactions energy: -254.964 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.749 local terms energy: -116.617795 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -378.961370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.961370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.961370 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -118.774 Base-Backbone interact. energy: -0.214 local terms energy: -119.505739 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -16.094 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: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -360.392237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.392237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.392237 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.452 local terms energy: -113.210079 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -350.029750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.029750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.029750 (E_RNA) where: Base-Base interactions energy: -251.541 where: short stacking energy: -107.008 Base-Backbone interact. energy: -0.013 local terms energy: -98.476056 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -30.295 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: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -305.783903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.783903 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.604 local terms energy: -104.383573 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -140.095612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.095612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.095612 (E_RNA) where: Base-Base interactions energy: -55.557 where: short stacking energy: -50.289 Base-Backbone interact. energy: -0.041 local terms energy: -84.497145 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -9.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -117.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.822347 (E_RNA) where: Base-Base interactions energy: -53.115 where: short stacking energy: -49.620 Base-Backbone interact. energy: 2.488 local terms energy: -67.195545 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -116.679880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.679880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.679880 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -41.346 Base-Backbone interact. energy: 0.310 local terms energy: -68.597152 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -393.702168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702168 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.001 local terms energy: -128.771237 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -399.417249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.417249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.417249 (E_RNA) where: Base-Base interactions energy: -274.786 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.903 local terms energy: -123.727600 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.785 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: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -371.674280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.674280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.674280 (E_RNA) where: Base-Base interactions energy: -252.461 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.024 local terms energy: -119.189620 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -378.893974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.893974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.893974 (E_RNA) where: Base-Base interactions energy: -257.460 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.005 local terms energy: -121.429221 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -367.976483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976483 (E_RNA) where: Base-Base interactions energy: -249.376 where: short stacking energy: -115.785 Base-Backbone interact. energy: -0.062 local terms energy: -118.538412 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -349.865007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865007 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -101.585 Base-Backbone interact. energy: -0.047 local terms energy: -107.553800 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -303.928608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.928608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.928608 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.015 local terms energy: -104.034630 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -110.273719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.273719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.273719 (E_RNA) where: Base-Base interactions energy: -39.458 where: short stacking energy: -35.716 Base-Backbone interact. energy: 0.500 local terms energy: -71.315678 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -132.397373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.397373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.397373 (E_RNA) where: Base-Base interactions energy: -50.062 where: short stacking energy: -50.062 Base-Backbone interact. energy: -0.190 local terms energy: -82.145422 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -9.866 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: 431 Temperature: 1.350000 Total energy: -112.116144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.116144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.116144 (E_RNA) where: Base-Base interactions energy: -40.979 where: short stacking energy: -30.363 Base-Backbone interact. energy: 0.750 local terms energy: -71.886871 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -394.235078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.235078 (E_RNA) where: Base-Base interactions energy: -272.269 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.439 local terms energy: -121.527348 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -385.330030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.330030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.330030 (E_RNA) where: Base-Base interactions energy: -261.239 where: short stacking energy: -124.623 Base-Backbone interact. energy: -0.237 local terms energy: -123.854002 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -15.597 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -384.387045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.387045 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.690 local terms energy: -121.130979 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -363.909630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909630 (E_RNA) where: Base-Base interactions energy: -246.530 where: short stacking energy: -106.624 Base-Backbone interact. energy: -0.168 local terms energy: -117.211351 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -13.027 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -356.756531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756531 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -110.367 Base-Backbone interact. energy: -0.211 local terms energy: -117.865681 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -366.755696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.755696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.755696 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.063 local terms energy: -118.524732 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -299.394581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.394581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394581 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.143 local terms energy: -89.098619 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -121.261241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.261241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.261241 (E_RNA) where: Base-Base interactions energy: -48.030 where: short stacking energy: -41.106 Base-Backbone interact. energy: 0.339 local terms energy: -73.570432 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -2.174 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: 432 Temperature: 1.300000 Total energy: -120.827853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.827853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.827853 (E_RNA) where: Base-Base interactions energy: -55.766 where: short stacking energy: -40.096 Base-Backbone interact. energy: -1.840 local terms energy: -63.222427 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -106.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.449815 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -36.519 Base-Backbone interact. energy: -0.619 local terms energy: -64.905854 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -398.803686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.803686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.803686 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.023 local terms energy: -125.312631 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -385.388500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388500 (E_RNA) where: Base-Base interactions energy: -255.540 where: short stacking energy: -119.126 Base-Backbone interact. energy: 0.507 local terms energy: -130.355965 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -19.041 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -374.883633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.883633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.883633 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.041 local terms energy: -122.952376 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -20.033 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -367.252149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.252149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252149 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.036 local terms energy: -121.844067 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.847 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: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -362.504899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.504899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.504899 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -112.051 Base-Backbone interact. energy: -0.068 local terms energy: -103.705730 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.137 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -357.977847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.977847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.977847 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -116.411 Base-Backbone interact. energy: 1.217 local terms energy: -105.399713 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -329.328526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328526 (E_RNA) where: Base-Base interactions energy: -222.749 where: short stacking energy: -101.278 Base-Backbone interact. energy: -0.067 local terms energy: -106.511841 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -128.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.326073 (E_RNA) where: Base-Base interactions energy: -60.214 where: short stacking energy: -39.437 Base-Backbone interact. energy: 1.426 local terms energy: -69.537436 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -5.332 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -149.252102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.252102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.252102 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.980 local terms energy: -81.894873 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -8.333 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -112.758883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.758883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.758883 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -32.058 Base-Backbone interact. energy: -1.187 local terms energy: -57.759153 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: 3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -392.012452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012452 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.031 local terms energy: -129.489380 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -385.548902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.548902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.548902 (E_RNA) where: Base-Base interactions energy: -262.283 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.004 local terms energy: -123.261799 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -365.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.326577 (E_RNA) where: Base-Base interactions energy: -250.074 where: short stacking energy: -110.646 Base-Backbone interact. energy: -0.264 local terms energy: -114.988011 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -325.655730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.655730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.655730 (E_RNA) where: Base-Base interactions energy: -211.596 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.138 local terms energy: -113.921933 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -26.312 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -367.900761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900761 (E_RNA) where: Base-Base interactions energy: -250.336 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.022 local terms energy: -117.542482 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -16.053 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -346.131179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.131179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.131179 (E_RNA) where: Base-Base interactions energy: -233.242 where: short stacking energy: -104.228 Base-Backbone interact. energy: -0.050 local terms energy: -112.839149 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -28.310 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: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -294.591586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.591586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.591586 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.089 local terms energy: -106.682847 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -139.390935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.390935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.390935 (E_RNA) where: Base-Base interactions energy: -73.301 where: short stacking energy: -28.086 Base-Backbone interact. energy: 0.671 local terms energy: -66.760588 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -9.677 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -120.059496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.059496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.059496 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -33.717 Base-Backbone interact. energy: 0.419 local terms energy: -72.648094 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -102.453898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453898 (E_RNA) where: Base-Base interactions energy: -23.686 where: short stacking energy: -20.303 Base-Backbone interact. energy: -0.453 local terms energy: -78.314946 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -397.250627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.250627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.250627 (E_RNA) where: Base-Base interactions energy: -269.165 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.082 local terms energy: -128.003722 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -389.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.044524 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.194 local terms energy: -124.098888 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -384.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.107050 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.161 local terms energy: -130.607204 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -367.867627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867627 (E_RNA) where: Base-Base interactions energy: -253.238 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.002 local terms energy: -114.627960 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -311.651290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.651290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.651290 (E_RNA) where: Base-Base interactions energy: -209.272 where: short stacking energy: -86.854 Base-Backbone interact. energy: -0.217 local terms energy: -102.161400 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -21.042 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: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -316.531181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.531181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.531181 (E_RNA) where: Base-Base interactions energy: -213.967 where: short stacking energy: -95.967 Base-Backbone interact. energy: 1.381 local terms energy: -103.945415 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -325.476267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476267 (E_RNA) where: Base-Base interactions energy: -216.814 where: short stacking energy: -96.355 Base-Backbone interact. energy: -0.354 local terms energy: -108.308366 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -25.489 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: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -119.574569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.574569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.574569 (E_RNA) where: Base-Base interactions energy: -51.589 where: short stacking energy: -42.949 Base-Backbone interact. energy: 2.219 local terms energy: -70.204092 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -141.549714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.549714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.549714 (E_RNA) where: Base-Base interactions energy: -67.941 where: short stacking energy: -32.769 Base-Backbone interact. energy: 0.162 local terms energy: -73.771325 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 0.935 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -110.628920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.628920 (E_RNA) where: Base-Base interactions energy: -39.925 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.773 local terms energy: -69.931323 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -8.539 flat angles P-C4'-P energy: -11.041 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: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.110833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.110833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.110833 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -119.858 Base-Backbone interact. energy: 0.081 local terms energy: -131.977714 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -389.869958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.869958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.869958 (E_RNA) where: Base-Base interactions energy: -273.718 where: short stacking energy: -122.873 Base-Backbone interact. energy: -0.124 local terms energy: -116.028799 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -368.744329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744329 (E_RNA) where: Base-Base interactions energy: -251.042 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.508 local terms energy: -117.194068 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -366.022909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.022909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.022909 (E_RNA) where: Base-Base interactions energy: -247.461 where: short stacking energy: -98.415 Base-Backbone interact. energy: -0.918 local terms energy: -117.644096 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -315.684646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684646 (E_RNA) where: Base-Base interactions energy: -209.703 where: short stacking energy: -98.313 Base-Backbone interact. energy: -1.481 local terms energy: -104.500315 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -308.086821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.086821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.086821 (E_RNA) where: Base-Base interactions energy: -216.758 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.652 local terms energy: -90.677599 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -21.749 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: 436 Temperature: 1.200000 Total energy: -302.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.741574 (E_RNA) where: Base-Base interactions energy: -205.562 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.066 local terms energy: -97.113311 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -129.255818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.255818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.255818 (E_RNA) where: Base-Base interactions energy: -51.420 where: short stacking energy: -47.770 Base-Backbone interact. energy: 1.466 local terms energy: -79.302028 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -102.394828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.394828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.394828 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.387 local terms energy: -69.406914 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: 5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -131.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.005556 (E_RNA) where: Base-Base interactions energy: -55.900 where: short stacking energy: -40.364 Base-Backbone interact. energy: -0.016 local terms energy: -75.089107 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -401.027880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.027880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.027880 (E_RNA) where: Base-Base interactions energy: -269.192 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.085 local terms energy: -131.750793 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -393.867314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.867314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.867314 (E_RNA) where: Base-Base interactions energy: -271.205 where: short stacking energy: -114.316 Base-Backbone interact. energy: -1.806 local terms energy: -120.857082 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -373.289806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289806 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.037 local terms energy: -119.374262 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -380.074752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074752 (E_RNA) where: Base-Base interactions energy: -262.243 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.016 local terms energy: -117.815784 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -14.746 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -312.554927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.554927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554927 (E_RNA) where: Base-Base interactions energy: -208.731 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.484 local terms energy: -103.339808 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -30.609 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: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -337.959288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959288 (E_RNA) where: Base-Base interactions energy: -228.620 where: short stacking energy: -98.277 Base-Backbone interact. energy: -0.678 local terms energy: -108.661037 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -333.096518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.096518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.096518 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.142 local terms energy: -115.998699 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -30.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -128.939840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.939840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.939840 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -41.952 Base-Backbone interact. energy: 0.196 local terms energy: -71.695430 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -114.077797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.077797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.077797 (E_RNA) where: Base-Base interactions energy: -42.375 where: short stacking energy: -38.052 Base-Backbone interact. energy: -0.576 local terms energy: -71.126196 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -101.619047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.619047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619047 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -33.705 Base-Backbone interact. energy: -0.629 local terms energy: -55.967197 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -389.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.495224 (E_RNA) where: Base-Base interactions energy: -263.682 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.834 local terms energy: -124.978605 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -385.561019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.561019 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -110.982 Base-Backbone interact. energy: -0.121 local terms energy: -136.235136 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -380.360668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.360668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.360668 (E_RNA) where: Base-Base interactions energy: -269.216 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.021 local terms energy: -111.123387 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -15.525 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -377.952207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.952207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.952207 (E_RNA) where: Base-Base interactions energy: -254.320 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.701 local terms energy: -122.930649 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -347.696862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.696862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.696862 (E_RNA) where: Base-Base interactions energy: -232.466 where: short stacking energy: -103.462 Base-Backbone interact. energy: -0.240 local terms energy: -114.990501 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -315.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.707795 (E_RNA) where: Base-Base interactions energy: -208.313 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.000 local terms energy: -107.394988 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -27.107 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: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -313.196538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.196538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.196538 (E_RNA) where: Base-Base interactions energy: -209.324 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.200 local terms energy: -103.672163 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -165.595937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.595937 (E_RNA) where: Base-Base interactions energy: -98.328 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.592 local terms energy: -66.676482 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -9.499 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -130.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.886800 (E_RNA) where: Base-Base interactions energy: -59.485 where: short stacking energy: -31.482 Base-Backbone interact. energy: -0.513 local terms energy: -70.888587 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -105.605183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.605183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.605183 (E_RNA) where: Base-Base interactions energy: -38.131 where: short stacking energy: -31.448 Base-Backbone interact. energy: 0.276 local terms energy: -67.750768 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -387.629996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629996 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.657 local terms energy: -121.160213 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -397.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848844 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -121.328 Base-Backbone interact. energy: -1.400 local terms energy: -131.614832 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -388.458510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.458510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.458510 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -112.648 Base-Backbone interact. energy: -0.047 local terms energy: -122.932880 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.042 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -371.183300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.183300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.183300 (E_RNA) where: Base-Base interactions energy: -254.668 where: short stacking energy: -103.336 Base-Backbone interact. energy: 0.418 local terms energy: -116.933373 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -336.473278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.473278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.473278 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.161 local terms energy: -106.009783 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -12.441 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: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -313.706685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.706685 (E_RNA) where: Base-Base interactions energy: -200.650 where: short stacking energy: -91.968 Base-Backbone interact. energy: -0.098 local terms energy: -112.959113 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -322.949351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.949351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.949351 (E_RNA) where: Base-Base interactions energy: -215.611 where: short stacking energy: -89.798 Base-Backbone interact. energy: -0.227 local terms energy: -107.111364 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -124.122573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.122573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.122573 (E_RNA) where: Base-Base interactions energy: -59.524 where: short stacking energy: -34.555 Base-Backbone interact. energy: 1.386 local terms energy: -65.984393 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -172.086732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.086732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.086732 (E_RNA) where: Base-Base interactions energy: -90.633 where: short stacking energy: -43.709 Base-Backbone interact. energy: -0.392 local terms energy: -81.061363 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -3.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -110.819270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.819270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.819270 (E_RNA) where: Base-Base interactions energy: -47.477 where: short stacking energy: -42.603 Base-Backbone interact. energy: 0.341 local terms energy: -63.683243 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -399.107493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.107493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.107493 (E_RNA) where: Base-Base interactions energy: -273.041 where: short stacking energy: -120.080 Base-Backbone interact. energy: -0.623 local terms energy: -125.443448 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -382.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.593055 (E_RNA) where: Base-Base interactions energy: -259.072 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.325 local terms energy: -123.195510 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -18.800 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: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -382.555405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.555405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555405 (E_RNA) where: Base-Base interactions energy: -265.277 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.067 local terms energy: -117.211524 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -34.842 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: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -373.622533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.622533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.622533 (E_RNA) where: Base-Base interactions energy: -257.215 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.291 local terms energy: -116.116146 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -309.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.321043 (E_RNA) where: Base-Base interactions energy: -207.030 where: short stacking energy: -98.899 Base-Backbone interact. energy: -1.163 local terms energy: -101.127899 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -23.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -341.035067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.035067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.035067 (E_RNA) where: Base-Base interactions energy: -239.809 where: short stacking energy: -106.796 Base-Backbone interact. energy: -1.668 local terms energy: -99.557954 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -346.247854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.247854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.247854 (E_RNA) where: Base-Base interactions energy: -235.224 where: short stacking energy: -97.031 Base-Backbone interact. energy: -1.602 local terms energy: -109.421573 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -14.357 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: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -131.689501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.689501 (E_RNA) where: Base-Base interactions energy: -47.692 where: short stacking energy: -40.455 Base-Backbone interact. energy: 2.067 local terms energy: -86.064650 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -149.344190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.344190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.344190 (E_RNA) where: Base-Base interactions energy: -78.696 where: short stacking energy: -46.523 Base-Backbone interact. energy: -0.529 local terms energy: -70.119257 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -107.581512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581512 (E_RNA) where: Base-Base interactions energy: -37.062 where: short stacking energy: -29.917 Base-Backbone interact. energy: -0.292 local terms energy: -70.227496 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -17.361 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -393.046855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.046855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.046855 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -118.212 Base-Backbone interact. energy: -1.067 local terms energy: -127.654368 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.522 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -376.285633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285633 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.753 local terms energy: -115.073036 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -363.954908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.954908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.954908 (E_RNA) where: Base-Base interactions energy: -248.975 where: short stacking energy: -110.889 Base-Backbone interact. energy: -0.640 local terms energy: -114.339335 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -33.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -364.800032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800032 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.010 local terms energy: -113.302711 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -20.820 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -336.909310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.909310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.909310 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.141 local terms energy: -109.982954 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -332.753352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753352 (E_RNA) where: Base-Base interactions energy: -226.111 where: short stacking energy: -99.562 Base-Backbone interact. energy: -0.654 local terms energy: -105.988586 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -300.420117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.420117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.420117 (E_RNA) where: Base-Base interactions energy: -188.656 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.070 local terms energy: -111.694164 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -119.076670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076670 (E_RNA) where: Base-Base interactions energy: -51.510 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.503 local terms energy: -67.064114 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -117.994914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.994914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.994914 (E_RNA) where: Base-Base interactions energy: -44.553 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.281 local terms energy: -73.160466 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -8.226 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -112.474113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.474113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.474113 (E_RNA) where: Base-Base interactions energy: -37.223 where: short stacking energy: -24.399 Base-Backbone interact. energy: 0.240 local terms energy: -75.491422 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -394.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.778135 (E_RNA) where: Base-Base interactions energy: -264.890 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.006 local terms energy: -129.881434 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -387.848070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.848070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848070 (E_RNA) where: Base-Base interactions energy: -267.589 where: short stacking energy: -122.276 Base-Backbone interact. energy: -0.201 local terms energy: -120.057319 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -378.429084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.429084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.429084 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -111.611 Base-Backbone interact. energy: -1.053 local terms energy: -120.976530 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -37.040 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -368.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718583 (E_RNA) where: Base-Base interactions energy: -262.025 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.031 local terms energy: -106.662726 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -364.626192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.626192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.626192 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.020 local terms energy: -111.254194 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -31.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -321.820200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.820200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820200 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -96.481 Base-Backbone interact. energy: -1.138 local terms energy: -111.337024 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -11.995 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -310.199301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.199301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.199301 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -91.733 Base-Backbone interact. energy: -0.179 local terms energy: -108.761072 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -21.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -124.205529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.205529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205529 (E_RNA) where: Base-Base interactions energy: -60.861 where: short stacking energy: -31.337 Base-Backbone interact. energy: -1.717 local terms energy: -61.627835 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -120.654532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.654532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.654532 (E_RNA) where: Base-Base interactions energy: -50.972 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.808 local terms energy: -68.874804 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -117.013777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.013777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.013777 (E_RNA) where: Base-Base interactions energy: -59.840 where: short stacking energy: -36.876 Base-Backbone interact. energy: 1.495 local terms energy: -58.668100 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -392.418704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.418704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.418704 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.263 local terms energy: -125.456695 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -389.615478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.615478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.615478 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -117.961 Base-Backbone interact. energy: -0.295 local terms energy: -125.989087 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -374.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.367680 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.544 local terms energy: -123.762959 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -367.785343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.785343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.785343 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.005 local terms energy: -119.510472 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -17.740 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -361.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.486988 (E_RNA) where: Base-Base interactions energy: -249.773 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.063 local terms energy: -111.651561 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.813 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: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -312.372372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.372372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.372372 (E_RNA) where: Base-Base interactions energy: -212.051 where: short stacking energy: -91.806 Base-Backbone interact. energy: 0.369 local terms energy: -100.690596 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -28.484 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: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -300.280352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.280352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.280352 (E_RNA) where: Base-Base interactions energy: -188.605 where: short stacking energy: -91.757 Base-Backbone interact. energy: -0.053 local terms energy: -111.622381 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -119.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.923240 (E_RNA) where: Base-Base interactions energy: -46.919 where: short stacking energy: -41.343 Base-Backbone interact. energy: -0.180 local terms energy: -72.824850 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -128.040569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.040569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.040569 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.076 local terms energy: -81.000208 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -132.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.505754 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -32.859 Base-Backbone interact. energy: 0.223 local terms energy: -65.815761 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.702 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -397.018071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.018071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018071 (E_RNA) where: Base-Base interactions energy: -262.249 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.830 local terms energy: -133.939699 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -393.144387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.144387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.144387 (E_RNA) where: Base-Base interactions energy: -260.549 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.017 local terms energy: -132.578559 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.190 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -369.323390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.323390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.323390 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -116.779 Base-Backbone interact. energy: -0.022 local terms energy: -108.650984 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -13.530 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -362.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.388984 (E_RNA) where: Base-Base interactions energy: -244.660 where: short stacking energy: -110.355 Base-Backbone interact. energy: 0.300 local terms energy: -118.028607 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -366.137900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.137900 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -109.761 Base-Backbone interact. energy: -1.061 local terms energy: -116.845433 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.419 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: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -349.577083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.577083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.577083 (E_RNA) where: Base-Base interactions energy: -253.213 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.670 local terms energy: -95.693980 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -291.796236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.796236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.796236 (E_RNA) where: Base-Base interactions energy: -197.250 where: short stacking energy: -89.762 Base-Backbone interact. energy: -0.553 local terms energy: -93.993363 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -122.552169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.552169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.552169 (E_RNA) where: Base-Base interactions energy: -47.781 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.088 local terms energy: -74.682765 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -131.019084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.019084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.019084 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -31.188 Base-Backbone interact. energy: 1.317 local terms energy: -69.191019 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -108.511627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511627 (E_RNA) where: Base-Base interactions energy: -35.309 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.084 local terms energy: -73.117869 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -394.843819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.843819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.843819 (E_RNA) where: Base-Base interactions energy: -263.107 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.003 local terms energy: -131.734666 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -393.280013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.280013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.280013 (E_RNA) where: Base-Base interactions energy: -269.707 where: short stacking energy: -122.080 Base-Backbone interact. energy: -0.011 local terms energy: -123.562667 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -382.554253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.554253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.554253 (E_RNA) where: Base-Base interactions energy: -254.626 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.006 local terms energy: -127.922120 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -371.948261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948261 (E_RNA) where: Base-Base interactions energy: -243.766 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.011 local terms energy: -128.171429 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -362.339974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.339974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.339974 (E_RNA) where: Base-Base interactions energy: -246.348 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.010 local terms energy: -115.981657 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -339.566765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.566765 (E_RNA) where: Base-Base interactions energy: -236.097 where: short stacking energy: -98.908 Base-Backbone interact. energy: -0.170 local terms energy: -103.299762 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -25.745 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: 445 Temperature: 1.200000 Total energy: -294.045421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.045421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.045421 (E_RNA) where: Base-Base interactions energy: -193.563 where: short stacking energy: -81.427 Base-Backbone interact. energy: -1.722 local terms energy: -98.759763 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -20.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -127.724424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.724424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.724424 (E_RNA) where: Base-Base interactions energy: -55.841 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.087 local terms energy: -71.795448 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -114.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.227969 (E_RNA) where: Base-Base interactions energy: -39.070 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.090 local terms energy: -75.068130 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -3.707 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: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -108.648267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.648267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.648267 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.290 local terms energy: -70.264350 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -400.363122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.363122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.363122 (E_RNA) where: Base-Base interactions energy: -269.733 where: short stacking energy: -122.617 Base-Backbone interact. energy: -0.244 local terms energy: -130.385558 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -376.505074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.505074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.505074 (E_RNA) where: Base-Base interactions energy: -255.693 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.011 local terms energy: -120.800670 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -386.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.181220 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.041 local terms energy: -121.155046 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -363.588288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.588288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.588288 (E_RNA) where: Base-Base interactions energy: -249.760 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.022 local terms energy: -113.805423 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -30.535 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -338.581760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.581760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.581760 (E_RNA) where: Base-Base interactions energy: -231.970 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.038 local terms energy: -106.573599 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -27.523 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -356.406040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.406040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.406040 (E_RNA) where: Base-Base interactions energy: -238.783 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.127 local terms energy: -117.495890 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -308.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.500059 (E_RNA) where: Base-Base interactions energy: -199.988 where: short stacking energy: -83.604 Base-Backbone interact. energy: 0.754 local terms energy: -109.265609 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -120.693394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.693394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.693394 (E_RNA) where: Base-Base interactions energy: -66.107 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.004 local terms energy: -54.582443 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -6.164 flat angles P-C4'-P energy: -6.762 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: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -113.131103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.131103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.131103 (E_RNA) where: Base-Base interactions energy: -49.752 where: short stacking energy: -49.735 Base-Backbone interact. energy: 0.103 local terms energy: -63.482150 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -14.405 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -119.819204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.819204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.819204 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -39.137 Base-Backbone interact. energy: -0.075 local terms energy: -79.458148 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -400.774998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.774998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.774998 (E_RNA) where: Base-Base interactions energy: -273.292 where: short stacking energy: -127.619 Base-Backbone interact. energy: -0.062 local terms energy: -127.420952 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -383.383232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.383232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.383232 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.274 local terms energy: -123.683659 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -35.524 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -387.979714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.979714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979714 (E_RNA) where: Base-Base interactions energy: -265.610 where: short stacking energy: -121.355 Base-Backbone interact. energy: -0.969 local terms energy: -121.400126 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.336761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.336761 (E_RNA) where: Base-Base interactions energy: -256.420 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.076 local terms energy: -116.840725 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -356.776756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.776756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.776756 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -100.930 Base-Backbone interact. energy: -0.165 local terms energy: -111.950633 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -28.857 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -349.149553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.149553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.149553 (E_RNA) where: Base-Base interactions energy: -238.036 where: short stacking energy: -102.117 Base-Backbone interact. energy: -0.764 local terms energy: -110.349872 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -18.997 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -299.473963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.473963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.473963 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.376 local terms energy: -93.048310 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -20.724 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: 447 Temperature: 1.250000 Total energy: -142.742470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.742470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.742470 (E_RNA) where: Base-Base interactions energy: -74.153 where: short stacking energy: -49.048 Base-Backbone interact. energy: -0.376 local terms energy: -68.213450 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -111.194154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.194154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.194154 (E_RNA) where: Base-Base interactions energy: -42.802 where: short stacking energy: -39.422 Base-Backbone interact. energy: 3.309 local terms energy: -71.701157 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -120.227372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.227372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.227372 (E_RNA) where: Base-Base interactions energy: -39.489 where: short stacking energy: -40.060 Base-Backbone interact. energy: 3.887 local terms energy: -84.624697 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -384.611353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611353 (E_RNA) where: Base-Base interactions energy: -252.620 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.040 local terms energy: -131.951510 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.853 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: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -378.792046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.792046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.792046 (E_RNA) where: Base-Base interactions energy: -256.595 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.239 local terms energy: -121.957994 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -19.897 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -384.559519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.559519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.559519 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -117.392 Base-Backbone interact. energy: -0.007 local terms energy: -128.228431 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.106 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: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -367.383047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.383047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.383047 (E_RNA) where: Base-Base interactions energy: -249.114 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.124 local terms energy: -118.145393 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -31.624 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -360.035527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035527 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -113.447 Base-Backbone interact. energy: -1.854 local terms energy: -110.919331 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -35.096 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -358.418131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.418131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.418131 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -109.632 Base-Backbone interact. energy: -0.657 local terms energy: -107.305722 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -313.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.052534 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.159 local terms energy: -94.535029 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -121.063948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.063948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.063948 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -33.712 Base-Backbone interact. energy: -0.031 local terms energy: -83.991417 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -111.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.750129 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -32.795 Base-Backbone interact. energy: -0.948 local terms energy: -51.637717 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -5.619 flat angles P-C4'-P energy: -7.979 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -118.587193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.587193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.587193 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -29.029 Base-Backbone interact. energy: -0.198 local terms energy: -65.060949 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -392.919552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.919552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.919552 (E_RNA) where: Base-Base interactions energy: -263.096 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.037 local terms energy: -129.786745 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.780 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -383.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492818 (E_RNA) where: Base-Base interactions energy: -262.879 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.045 local terms energy: -120.569091 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -373.707797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.707797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.707797 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -109.717 Base-Backbone interact. energy: -1.951 local terms energy: -122.087190 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -20.257 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -366.856619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856619 (E_RNA) where: Base-Base interactions energy: -248.698 where: short stacking energy: -113.303 Base-Backbone interact. energy: -0.009 local terms energy: -118.149961 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -12.471 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: 5, replica: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -355.888957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.888957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.888957 (E_RNA) where: Base-Base interactions energy: -233.783 where: short stacking energy: -102.684 Base-Backbone interact. energy: -0.536 local terms energy: -121.569725 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -358.887899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.887899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.887899 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.170 local terms energy: -111.658694 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -12.162 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -338.977937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977937 (E_RNA) where: Base-Base interactions energy: -229.874 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.331 local terms energy: -108.772685 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -34.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -146.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923848 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -37.989 Base-Backbone interact. energy: 0.125 local terms energy: -80.115656 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -12.536 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: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -112.095727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.095727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.095727 (E_RNA) where: Base-Base interactions energy: -39.777 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.156 local terms energy: -72.162986 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -105.361340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361340 (E_RNA) where: Base-Base interactions energy: -32.147 where: short stacking energy: -22.154 Base-Backbone interact. energy: -0.187 local terms energy: -73.027387 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -392.315336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.315336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.315336 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.576 local terms energy: -121.573357 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.813 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: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -381.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681364 (E_RNA) where: Base-Base interactions energy: -258.371 where: short stacking energy: -118.565 Base-Backbone interact. energy: 1.626 local terms energy: -124.936368 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -376.475456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.475456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.475456 (E_RNA) where: Base-Base interactions energy: -251.552 where: short stacking energy: -109.443 Base-Backbone interact. energy: -0.081 local terms energy: -124.842253 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -375.693895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693895 (E_RNA) where: Base-Base interactions energy: -258.416 where: short stacking energy: -113.248 Base-Backbone interact. energy: -0.033 local terms energy: -117.245305 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -364.687851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.687851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.687851 (E_RNA) where: Base-Base interactions energy: -247.683 where: short stacking energy: -107.255 Base-Backbone interact. energy: -0.363 local terms energy: -116.641371 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -31.735 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -357.310828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.310828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.310828 (E_RNA) where: Base-Base interactions energy: -232.184 where: short stacking energy: -103.698 Base-Backbone interact. energy: -0.117 local terms energy: -125.010483 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -347.312983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.312983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.312983 (E_RNA) where: Base-Base interactions energy: -246.002 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.362 local terms energy: -100.949641 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -33.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -128.370759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.370759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.370759 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -32.751 Base-Backbone interact. energy: -0.827 local terms energy: -61.845828 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -3.763 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -125.549695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.549695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.549695 (E_RNA) where: Base-Base interactions energy: -48.551 where: short stacking energy: -41.892 Base-Backbone interact. energy: 0.003 local terms energy: -77.001320 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -100.945685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.945685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945685 (E_RNA) where: Base-Base interactions energy: -29.498 where: short stacking energy: -27.290 Base-Backbone interact. energy: 0.379 local terms energy: -71.827432 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -16.434 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: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -399.084631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.084631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.084631 (E_RNA) where: Base-Base interactions energy: -268.111 where: short stacking energy: -125.229 Base-Backbone interact. energy: -0.162 local terms energy: -130.811892 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.105679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.105679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.105679 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.293 local terms energy: -122.522868 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.953 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: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -381.408275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408275 (E_RNA) where: Base-Base interactions energy: -251.605 where: short stacking energy: -119.520 Base-Backbone interact. energy: -0.466 local terms energy: -129.338078 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -385.490390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.490390 (E_RNA) where: Base-Base interactions energy: -269.408 where: short stacking energy: -122.403 Base-Backbone interact. energy: -0.001 local terms energy: -116.081735 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -357.353820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.353820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.353820 (E_RNA) where: Base-Base interactions energy: -252.594 where: short stacking energy: -108.446 Base-Backbone interact. energy: -0.006 local terms energy: -104.753744 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -356.673611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.673611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.673611 (E_RNA) where: Base-Base interactions energy: -243.689 where: short stacking energy: -113.925 Base-Backbone interact. energy: -0.032 local terms energy: -112.953267 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -20.584 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: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -312.141539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.141539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.141539 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -92.481 Base-Backbone interact. energy: -1.122 local terms energy: -104.262170 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.772 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -128.706681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.706681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.706681 (E_RNA) where: Base-Base interactions energy: -52.864 where: short stacking energy: -51.094 Base-Backbone interact. energy: -0.340 local terms energy: -75.502861 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -123.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782441 (E_RNA) where: Base-Base interactions energy: -40.257 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.343 local terms energy: -83.182630 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -110.937088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.937088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.937088 (E_RNA) where: Base-Base interactions energy: -30.833 where: short stacking energy: -30.238 Base-Backbone interact. energy: -0.171 local terms energy: -79.932634 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -13.660 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -393.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.341732 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.453 local terms energy: -120.954771 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -33.769 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -388.285654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.285654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.285654 (E_RNA) where: Base-Base interactions energy: -258.629 where: short stacking energy: -119.104 Base-Backbone interact. energy: -0.241 local terms energy: -129.415544 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -375.470346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.470346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.470346 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -106.822 Base-Backbone interact. energy: -0.609 local terms energy: -117.933711 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -14.742 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -365.029427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.029427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.029427 (E_RNA) where: Base-Base interactions energy: -252.275 where: short stacking energy: -118.348 Base-Backbone interact. energy: 0.998 local terms energy: -113.752416 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -358.552018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.552018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.552018 (E_RNA) where: Base-Base interactions energy: -237.351 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.024 local terms energy: -121.176574 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -349.656948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.656948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656948 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -99.823 Base-Backbone interact. energy: -0.019 local terms energy: -108.867433 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -31.193 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: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -293.892793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892793 (E_RNA) where: Base-Base interactions energy: -187.670 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.042 local terms energy: -106.180684 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -125.267749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.267749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.267749 (E_RNA) where: Base-Base interactions energy: -44.835 where: short stacking energy: -34.590 Base-Backbone interact. energy: -0.122 local terms energy: -80.309863 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -109.361946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.361946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.361946 (E_RNA) where: Base-Base interactions energy: -29.023 where: short stacking energy: -24.433 Base-Backbone interact. energy: 0.304 local terms energy: -80.642969 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -115.386301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386301 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -42.058 Base-Backbone interact. energy: -0.100 local terms energy: -68.363700 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -388.281130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.281130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281130 (E_RNA) where: Base-Base interactions energy: -270.729 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.194 local terms energy: -117.358423 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -389.537172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537172 (E_RNA) where: Base-Base interactions energy: -262.996 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.436 local terms energy: -126.105399 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -370.515332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.515332 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -107.461 Base-Backbone interact. energy: -0.002 local terms energy: -114.113457 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -377.635439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635439 (E_RNA) where: Base-Base interactions energy: -256.364 where: short stacking energy: -120.569 Base-Backbone interact. energy: -1.050 local terms energy: -120.221243 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -18.472 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: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -374.991319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.991319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.991319 (E_RNA) where: Base-Base interactions energy: -246.628 where: short stacking energy: -116.789 Base-Backbone interact. energy: 0.382 local terms energy: -128.745654 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -347.806865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.806865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.806865 (E_RNA) where: Base-Base interactions energy: -230.648 where: short stacking energy: -103.655 Base-Backbone interact. energy: 0.331 local terms energy: -117.489982 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -299.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837103 (E_RNA) where: Base-Base interactions energy: -201.393 where: short stacking energy: -89.490 Base-Backbone interact. energy: -0.595 local terms energy: -97.848980 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -26.911 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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -130.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.097613 (E_RNA) where: Base-Base interactions energy: -65.272 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.654 local terms energy: -64.171331 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -7.205 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: 453 Temperature: 1.300000 Total energy: -115.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.234887 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -38.405 Base-Backbone interact. energy: -0.484 local terms energy: -70.555400 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -15.553 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -129.748537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748537 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.142 local terms energy: -77.788117 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -389.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.797447 (E_RNA) where: Base-Base interactions energy: -273.637 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.020 local terms energy: -116.140041 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -389.943316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943316 (E_RNA) where: Base-Base interactions energy: -259.323 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.015 local terms energy: -130.605031 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -378.571064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.571064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.571064 (E_RNA) where: Base-Base interactions energy: -257.882 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.072 local terms energy: -120.616848 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -14.067 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -364.897652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.897652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.897652 (E_RNA) where: Base-Base interactions energy: -244.937 where: short stacking energy: -109.841 Base-Backbone interact. energy: -0.081 local terms energy: -119.879518 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -358.721136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.721136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.721136 (E_RNA) where: Base-Base interactions energy: -250.636 where: short stacking energy: -112.576 Base-Backbone interact. energy: 0.207 local terms energy: -108.292213 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -346.388810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.388810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.388810 (E_RNA) where: Base-Base interactions energy: -237.262 where: short stacking energy: -113.090 Base-Backbone interact. energy: -0.043 local terms energy: -109.082936 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -299.985112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.985112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.985112 (E_RNA) where: Base-Base interactions energy: -195.253 where: short stacking energy: -87.328 Base-Backbone interact. energy: 1.337 local terms energy: -106.069195 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -143.914610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.914610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914610 (E_RNA) where: Base-Base interactions energy: -72.494 where: short stacking energy: -41.624 Base-Backbone interact. energy: 0.608 local terms energy: -72.029300 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -120.600780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.600780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.600780 (E_RNA) where: Base-Base interactions energy: -37.013 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.262 local terms energy: -83.325553 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -98.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632296 (E_RNA) where: Base-Base interactions energy: -29.299 where: short stacking energy: -29.299 Base-Backbone interact. energy: -0.203 local terms energy: -69.130072 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -1.618 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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -390.118050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.118050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118050 (E_RNA) where: Base-Base interactions energy: -269.187 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.491 local terms energy: -120.439404 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -388.087190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.087190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.087190 (E_RNA) where: Base-Base interactions energy: -260.855 where: short stacking energy: -124.364 Base-Backbone interact. energy: -0.340 local terms energy: -126.892961 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -375.293501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.293501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.293501 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.033 local terms energy: -121.897699 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -34.118 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -370.366932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.366932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.366932 (E_RNA) where: Base-Base interactions energy: -253.171 where: short stacking energy: -108.362 Base-Backbone interact. energy: 0.778 local terms energy: -117.974405 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -373.730143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730143 (E_RNA) where: Base-Base interactions energy: -255.981 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.002 local terms energy: -117.746192 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -329.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288672 (E_RNA) where: Base-Base interactions energy: -224.850 where: short stacking energy: -99.045 Base-Backbone interact. energy: -0.216 local terms energy: -104.222817 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -30.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -350.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.349931 (E_RNA) where: Base-Base interactions energy: -233.295 where: short stacking energy: -105.885 Base-Backbone interact. energy: 1.703 local terms energy: -118.757801 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -121.858744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.858744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.858744 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -38.399 Base-Backbone interact. energy: 0.925 local terms energy: -70.947507 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -121.438842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.438842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.438842 (E_RNA) where: Base-Base interactions energy: -54.474 where: short stacking energy: -22.291 Base-Backbone interact. energy: -0.993 local terms energy: -65.971339 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: 2.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -108.518444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.518444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.518444 (E_RNA) where: Base-Base interactions energy: -43.796 where: short stacking energy: -24.239 Base-Backbone interact. energy: 1.574 local terms energy: -66.296204 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -396.293201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.293201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.293201 (E_RNA) where: Base-Base interactions energy: -269.240 where: short stacking energy: -123.474 Base-Backbone interact. energy: -0.009 local terms energy: -127.043684 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -387.722161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.722161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722161 (E_RNA) where: Base-Base interactions energy: -276.562 where: short stacking energy: -121.938 Base-Backbone interact. energy: -1.039 local terms energy: -110.121709 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -375.986521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.986521 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -107.776 Base-Backbone interact. energy: -0.017 local terms energy: -122.691150 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -375.495487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.495487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.495487 (E_RNA) where: Base-Base interactions energy: -248.700 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.012 local terms energy: -126.783783 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.757 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: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -309.512538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.512538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.512538 (E_RNA) where: Base-Base interactions energy: -214.373 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.611 local terms energy: -94.529050 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -15.216 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -356.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.458353 (E_RNA) where: Base-Base interactions energy: -244.806 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.301 local terms energy: -111.351837 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.154 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -353.313298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313298 (E_RNA) where: Base-Base interactions energy: -237.630 where: short stacking energy: -104.806 Base-Backbone interact. energy: -0.004 local terms energy: -115.679852 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -116.421706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.421706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.421706 (E_RNA) where: Base-Base interactions energy: -33.607 where: short stacking energy: -29.842 Base-Backbone interact. energy: -0.094 local terms energy: -82.721372 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: 1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -117.422911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.422911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.422911 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -29.132 Base-Backbone interact. energy: -1.924 local terms energy: -70.385116 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -109.211377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.211377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.211377 (E_RNA) where: Base-Base interactions energy: -29.265 where: short stacking energy: -29.265 Base-Backbone interact. energy: 2.026 local terms energy: -81.971561 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -7.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -396.824836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.824836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.824836 (E_RNA) where: Base-Base interactions energy: -274.571 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.858 local terms energy: -121.395599 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -386.814951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.814951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.814951 (E_RNA) where: Base-Base interactions energy: -263.169 where: short stacking energy: -120.267 Base-Backbone interact. energy: -0.178 local terms energy: -123.468312 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -37.246 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: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -372.667596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.667596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.667596 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.016 local terms energy: -119.085896 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -377.262091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262091 (E_RNA) where: Base-Base interactions energy: -248.960 where: short stacking energy: -111.656 Base-Backbone interact. energy: 1.286 local terms energy: -129.588391 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -312.857607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.857607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.857607 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -95.958 Base-Backbone interact. energy: -0.250 local terms energy: -95.644774 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -360.064955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.064955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.064955 (E_RNA) where: Base-Base interactions energy: -243.195 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.308 local terms energy: -116.561343 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -350.704825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704825 (E_RNA) where: Base-Base interactions energy: -244.371 where: short stacking energy: -110.541 Base-Backbone interact. energy: -0.881 local terms energy: -105.453005 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -19.319 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: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -119.470807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.470807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.470807 (E_RNA) where: Base-Base interactions energy: -50.095 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.557 local terms energy: -68.819168 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -118.800609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.800609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.800609 (E_RNA) where: Base-Base interactions energy: -45.964 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.113 local terms energy: -72.723835 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -105.622433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.622433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.622433 (E_RNA) where: Base-Base interactions energy: -34.257 where: short stacking energy: -34.257 Base-Backbone interact. energy: -0.286 local terms energy: -71.078810 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -3.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -392.037907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.037907 (E_RNA) where: Base-Base interactions energy: -268.319 where: short stacking energy: -123.953 Base-Backbone interact. energy: -0.001 local terms energy: -123.717983 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -382.615060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.615060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.615060 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.103 local terms energy: -114.796973 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -390.626714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.626714 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.023 local terms energy: -128.033680 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -361.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.583551 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -102.265 Base-Backbone interact. energy: -0.027 local terms energy: -117.290359 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -359.491266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.491266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491266 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.515 local terms energy: -112.727812 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.170 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -329.894212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.894212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.894212 (E_RNA) where: Base-Base interactions energy: -226.053 where: short stacking energy: -100.463 Base-Backbone interact. energy: -0.413 local terms energy: -103.427820 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -27.441 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -338.229292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.229292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.229292 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -103.924 Base-Backbone interact. energy: -0.050 local terms energy: -106.832538 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -130.148846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.148846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.148846 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -48.689 Base-Backbone interact. energy: -0.159 local terms energy: -81.301142 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -115.039583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.039583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.039583 (E_RNA) where: Base-Base interactions energy: -36.639 where: short stacking energy: -36.639 Base-Backbone interact. energy: -0.507 local terms energy: -77.893906 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -102.898672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.898672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.898672 (E_RNA) where: Base-Base interactions energy: -42.029 where: short stacking energy: -36.734 Base-Backbone interact. energy: 0.816 local terms energy: -61.685522 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -6.034 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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -397.771962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.771962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.771962 (E_RNA) where: Base-Base interactions energy: -272.128 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.138 local terms energy: -125.505709 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -376.003479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.003479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.003479 (E_RNA) where: Base-Base interactions energy: -263.706 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.843 local terms energy: -111.454632 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -27.875 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -374.409690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.409690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.409690 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -119.175 Base-Backbone interact. energy: -0.048 local terms energy: -117.410324 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -35.209 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: 459 Temperature: 1.050000 Total energy: -367.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.020817 (E_RNA) where: Base-Base interactions energy: -248.604 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.084 local terms energy: -118.332703 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -362.118837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.118837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.118837 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -106.116 Base-Backbone interact. energy: -0.131 local terms energy: -117.155393 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.749 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -361.768279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768279 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -110.913 Base-Backbone interact. energy: -0.391 local terms energy: -111.861382 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -317.232101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.232101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232101 (E_RNA) where: Base-Base interactions energy: -209.177 where: short stacking energy: -92.747 Base-Backbone interact. energy: -0.277 local terms energy: -107.777792 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -139.185953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.185953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.185953 (E_RNA) where: Base-Base interactions energy: -74.190 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.482 local terms energy: -64.513782 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -121.388285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.388285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.388285 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.046 local terms energy: -73.742971 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -9.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -108.583561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.583561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.583561 (E_RNA) where: Base-Base interactions energy: -38.137 where: short stacking energy: -24.390 Base-Backbone interact. energy: -0.394 local terms energy: -70.052499 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: 0.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -397.739541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.739541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.739541 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -123.262 Base-Backbone interact. energy: -1.848 local terms energy: -129.770838 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -392.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.745886 (E_RNA) where: Base-Base interactions energy: -262.339 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.010 local terms energy: -130.396808 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.197 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: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -381.822626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.822626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.822626 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -114.069 Base-Backbone interact. energy: -1.385 local terms energy: -117.956164 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -32.628 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -370.815359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.815359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.815359 (E_RNA) where: Base-Base interactions energy: -250.712 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.082 local terms energy: -120.021297 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -13.138 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -382.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962210 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.036 local terms energy: -117.134940 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.459 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -361.534467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.534467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.534467 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.292 local terms energy: -118.870355 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -14.005 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -354.311147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.311147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.311147 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -104.501 Base-Backbone interact. energy: -0.329 local terms energy: -119.213185 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -122.678503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.678503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.678503 (E_RNA) where: Base-Base interactions energy: -41.971 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.347 local terms energy: -80.360638 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -124.467791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.467791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.467791 (E_RNA) where: Base-Base interactions energy: -48.154 where: short stacking energy: -31.575 Base-Backbone interact. energy: -0.785 local terms energy: -75.529205 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -108.690547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.690547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.690547 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -39.356 Base-Backbone interact. energy: -0.541 local terms energy: -68.488517 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -406.226354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.226354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.226354 (E_RNA) where: Base-Base interactions energy: -269.968 where: short stacking energy: -124.546 Base-Backbone interact. energy: -0.016 local terms energy: -136.242597 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -40.218 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: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -389.011055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.011055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.011055 (E_RNA) where: Base-Base interactions energy: -265.209 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.625 local terms energy: -123.177293 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -386.033220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.033220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.033220 (E_RNA) where: Base-Base interactions energy: -260.570 where: short stacking energy: -115.712 Base-Backbone interact. energy: -0.014 local terms energy: -125.449869 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -382.547947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.547947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.547947 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -119.291 Base-Backbone interact. energy: -1.239 local terms energy: -131.034453 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.669 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -351.915022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.915022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.915022 (E_RNA) where: Base-Base interactions energy: -244.707 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.436 local terms energy: -106.772753 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -341.890213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.890213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.890213 (E_RNA) where: Base-Base interactions energy: -235.332 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.007 local terms energy: -106.551608 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -340.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774676 (E_RNA) where: Base-Base interactions energy: -225.050 where: short stacking energy: -88.468 Base-Backbone interact. energy: -0.076 local terms energy: -115.649538 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -118.817019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.817019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.817019 (E_RNA) where: Base-Base interactions energy: -45.831 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.043 local terms energy: -72.943134 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -116.804169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.804169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.804169 (E_RNA) where: Base-Base interactions energy: -32.491 where: short stacking energy: -31.593 Base-Backbone interact. energy: -2.199 local terms energy: -82.114709 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -104.838951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.838951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.838951 (E_RNA) where: Base-Base interactions energy: -26.418 where: short stacking energy: -24.847 Base-Backbone interact. energy: -0.368 local terms energy: -78.052948 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -16.323 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: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -386.514114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514114 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -119.117 Base-Backbone interact. energy: -0.047 local terms energy: -126.988604 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -389.098544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.098544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.098544 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.005 local terms energy: -127.404147 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -384.057897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.057897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.057897 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -118.598 Base-Backbone interact. energy: -3.638 local terms energy: -125.132727 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -372.091094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.091094 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.239 local terms energy: -114.026086 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -360.289063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.289063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.289063 (E_RNA) where: Base-Base interactions energy: -245.725 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.264 local terms energy: -114.299770 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -31.870 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -346.902789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.902789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.902789 (E_RNA) where: Base-Base interactions energy: -244.152 where: short stacking energy: -103.257 Base-Backbone interact. energy: 1.489 local terms energy: -104.239816 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -340.189052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.189052 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.008 local terms energy: -99.287546 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -29.480 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -161.474379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.474379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.474379 (E_RNA) where: Base-Base interactions energy: -93.837 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.844 local terms energy: -66.793245 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -120.646734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.646734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.646734 (E_RNA) where: Base-Base interactions energy: -52.457 where: short stacking energy: -47.165 Base-Backbone interact. energy: 1.510 local terms energy: -69.700433 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -0.304 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: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -117.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.478215 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -32.183 Base-Backbone interact. energy: 0.047 local terms energy: -83.055254 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -7.136 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) out arg RESULTS//1/Studentdhd-0ec6a7a3_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -394.714915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.714915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.714915 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.059 local terms energy: -129.707766 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -376.319540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.319540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.319540 (E_RNA) where: Base-Base interactions energy: -246.156 where: short stacking energy: -112.052 Base-Backbone interact. energy: -0.954 local terms energy: -129.209740 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.675 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: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -388.277953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.277953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.277953 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.015 local terms energy: -128.877288 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -40.090 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: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -360.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.846740 (E_RNA) where: Base-Base interactions energy: -246.392 where: short stacking energy: -108.191 Base-Backbone interact. energy: -0.019 local terms energy: -114.435245 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -11.325 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -364.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.206852 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -116.784 Base-Backbone interact. energy: 1.914 local terms energy: -116.428566 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -347.081397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.081397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.081397 (E_RNA) where: Base-Base interactions energy: -228.651 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.153 local terms energy: -118.277132 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -324.994208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.994208 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.095 local terms energy: -107.775113 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -118.619638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.619638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.619638 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -41.274 Base-Backbone interact. energy: -0.181 local terms energy: -73.709928 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.995 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -160.954819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.954819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.954819 (E_RNA) where: Base-Base interactions energy: -95.305 where: short stacking energy: -42.020 Base-Backbone interact. energy: -1.399 local terms energy: -64.250916 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -1.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -103.854627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854627 (E_RNA) where: Base-Base interactions energy: -40.293 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.149 local terms energy: -63.411970 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -10.533 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -399.181177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.181177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181177 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.579 local terms energy: -130.061842 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -387.299666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299666 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -123.131 Base-Backbone interact. energy: 0.180 local terms energy: -121.199976 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -376.838865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.838865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.838865 (E_RNA) where: Base-Base interactions energy: -255.988 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.002 local terms energy: -120.848527 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -34.765 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -375.162635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162635 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.001 local terms energy: -119.721277 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -18.781 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: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -362.661993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.661993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.661993 (E_RNA) where: Base-Base interactions energy: -242.513 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.126 local terms energy: -120.022850 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -343.210725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.210725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.210725 (E_RNA) where: Base-Base interactions energy: -242.036 where: short stacking energy: -104.487 Base-Backbone interact. energy: 0.895 local terms energy: -102.069942 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -307.510517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.510517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.510517 (E_RNA) where: Base-Base interactions energy: -215.879 where: short stacking energy: -98.934 Base-Backbone interact. energy: -0.552 local terms energy: -91.079435 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -7.095 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -125.065982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.065982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.065982 (E_RNA) where: Base-Base interactions energy: -57.072 where: short stacking energy: -43.426 Base-Backbone interact. energy: -0.644 local terms energy: -67.349618 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -154.494043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.494043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.494043 (E_RNA) where: Base-Base interactions energy: -80.267 where: short stacking energy: -41.792 Base-Backbone interact. energy: -1.660 local terms energy: -72.567835 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -102.320472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.320472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.320472 (E_RNA) where: Base-Base interactions energy: -29.648 where: short stacking energy: -25.549 Base-Backbone interact. energy: -0.428 local terms energy: -72.244973 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.467 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -386.486893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.486893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.486893 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.002 local terms energy: -117.100449 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -17.863 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: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -377.431317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.431317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.431317 (E_RNA) where: Base-Base interactions energy: -256.563 where: short stacking energy: -114.352 Base-Backbone interact. energy: -2.634 local terms energy: -118.234429 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -366.228895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.228895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.228895 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -113.533 Base-Backbone interact. energy: -0.002 local terms energy: -117.424282 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.600 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -377.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.026002 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.005 local terms energy: -121.541038 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -371.967115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967115 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -110.165 Base-Backbone interact. energy: 0.014 local terms energy: -118.490253 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -353.400003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.400003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.400003 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.249 local terms energy: -114.070818 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -35.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -301.859203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.859203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.859203 (E_RNA) where: Base-Base interactions energy: -200.392 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.158 local terms energy: -101.308457 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -154.232798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.232798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.232798 (E_RNA) where: Base-Base interactions energy: -91.771 where: short stacking energy: -49.688 Base-Backbone interact. energy: -1.956 local terms energy: -60.506108 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -118.982278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.982278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982278 (E_RNA) where: Base-Base interactions energy: -41.682 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.602 local terms energy: -76.698081 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -107.409524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409524 (E_RNA) where: Base-Base interactions energy: -41.093 where: short stacking energy: -29.510 Base-Backbone interact. energy: -0.629 local terms energy: -65.687625 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -385.868942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.868942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868942 (E_RNA) where: Base-Base interactions energy: -260.065 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.205 local terms energy: -125.598676 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -387.381996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.381996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381996 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.017 local terms energy: -125.688846 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -389.524002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.524002 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.020 local terms energy: -125.559368 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -38.600 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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -369.592826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.592826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.592826 (E_RNA) where: Base-Base interactions energy: -253.058 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.084 local terms energy: -116.450985 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.065 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: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -365.406805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.406805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.406805 (E_RNA) where: Base-Base interactions energy: -247.219 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.065 local terms energy: -118.122628 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -341.235866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.235866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.235866 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.004 local terms energy: -106.822576 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -308.095372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.095372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.095372 (E_RNA) where: Base-Base interactions energy: -208.755 where: short stacking energy: -92.668 Base-Backbone interact. energy: -0.133 local terms energy: -99.207947 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -17.318 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: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -122.727025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.727025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.727025 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.221 local terms energy: -72.682201 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: 2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -108.504884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.504884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.504884 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.488 local terms energy: -66.681838 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -119.026750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.026750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.026750 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -38.098 Base-Backbone interact. energy: 0.553 local terms energy: -70.684034 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -6.462 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) DONE DONE DONE DONE DONE DONE